2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol

C30H52O3 — CID 11751542

IUPAC2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol
SMILESCC(CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C(C)(C)O)OCCC[C@H]4[C@]3(C)CC[C@@]12C
InChIInChI=1S/C30H52O3/c1-20(11-12-24-25(2,3)33-24)21-13-15-29(8)22-14-16-30(26(4,5)31)23(10-9-19-32-30)27(22,6)17-18-28(21,29)7/h20-24,31H,9-19H2,1-8H3/t20?,21-,22-,23-,24-,27+,28-,29+,30+/m0/s1
InChIKeyWWWOCVBEDWYMAJ-YAQWLZITSA-N
MW460.74 g/mol
LogP7.15
Rot. Bonds5

About 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol

2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol (PubChem CID 11751542) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol
PubChem CID11751542
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol
SMILESCC(CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C(C)(C)O)OCCC[C@H]4[C@]3(C)CC[C@@]12C
InChIInChI=1S/C30H52O3/c1-20(11-12-24-25(2,3)33-24)21-13-15-29(8)22-14-16-30(26(4,5)31)23(10-9-19-32-30)27(22,6)17-18-28(21,29)7/h20-24,31H,9-19H2,1-8H3/t20?,21-,22-,23-,24-,27+,28-,29+,30+/m0/s1
InChIKeyWWWOCVBEDWYMAJ-YAQWLZITSA-N
XLogP7.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol?
The IUPAC name of 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol (CID 11751542) is 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol is CC(CC[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C(C)(C)O)OCCC[C@H]4[C@]3(C)CC[C@@]12C.
What is the InChIKey of 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol?
The InChIKey is WWWOCVBEDWYMAJ-YAQWLZITSA-N. The full InChI is InChI=1S/C30H52O3/c1-20(11-12-24-25(2,3)33-24)21-13-15-29(8)22-14-16-30(26(4,5)31)23(10-9-19-32-30)27(22,6)17-18-28(21,29)7/h20-24,31H,9-19H2,1-8H3/t20?,21-,22-,23-,24-,27+,28-,29+,30+/m0/s1.
What are the key properties of 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol?
2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol has a molecular weight of 460.74 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,3bS,5aR,9aS,9bR,11aS)-1-[4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3a,9b,11a-trimethyl-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol is sourced from PubChem (CID 11751542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).