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Tripdiolide
CAS: 38647-10-8 | C20H24O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38647-10-8
Molecular Formula:
C20H24O7
Molecular Mass:
376.41 g/mol
Names and Synonyms:
Tripdiolide
Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6,10-dihydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS,10S)-
Triptolide, 2-hydroxy-, (2β)-
(3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS,10S)-3b,4,4a,6,6a,7a,7b,8b,9,10-Decahydro-6,10-dihydroxy-8b-methyl-6a-(1-methylethyl)trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one
Tripdiolide
NSC 163063
Triptodiolide
Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6,10-dihydroxy-8b-methyl-6a-(1-methylethyl)-, [3bS-(3bα,4aα,5aR*,6β,6aβ,7aβ,7bα,8aR*,8bβ,10β)]-
(-)-Tripdiolide
Identifiers:
SMILES:
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(C(=O)OC4)[C@@H](O)C[C@@]13C)[C@@H]2O
InChI:
InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Key Properties
Melting Point
220-222 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.41 g/mol | CAS Common Chemistry |
| 376.4050000000001 g/mol | RDKit | |
| 376.152203108 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tripdiolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC2=C1C(O)CC3(C)C2CC4OC54C(O)C6(OC6C7OC753)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUJWFVBVNFXCHZ-SQEQANQOSA-N | CAS Common Chemistry |
| Melting Point | 220-222 °C | CAS Common Chemistry |
| Name | Tripdiolide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.35000000000001 Ų | RDKit |
| LogP | 0.0738999999999993 | RDKit |
| Molar Refractivity | 88.47960000000003 | RDKit |
