2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane

C20H32O — CID 134814701

IUPAC2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane
SMILESC=C1CCC[C@H]2[C@]3(C)CC[C@](C)(C4CO4)C[C@H]3CC[C@]12C
InChIInChI=1S/C20H32O/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17-13-21-17)10-11-20(15,16)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17?,18+,19-,20-/m1/s1
InChIKeyMDUIQYUVECBDRX-LBNFNQNDSA-N
MW288.48 g/mol
LogP5.35
Rot. Bonds1

About 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane

2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane (PubChem CID 134814701) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane.

Molecular Properties

Compound Name2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane
PubChem CID134814701
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane
SMILESC=C1CCC[C@H]2[C@]3(C)CC[C@](C)(C4CO4)C[C@H]3CC[C@]12C
InChIInChI=1S/C20H32O/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17-13-21-17)10-11-20(15,16)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17?,18+,19-,20-/m1/s1
InChIKeyMDUIQYUVECBDRX-LBNFNQNDSA-N
XLogP5.35
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane 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-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane?
The IUPAC name of 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane (CID 134814701) is 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane.
What is the SMILES notation for 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane?
The canonical SMILES for 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane is C=C1CCC[C@H]2[C@]3(C)CC[C@](C)(C4CO4)C[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane?
The InChIKey is MDUIQYUVECBDRX-LBNFNQNDSA-N. The full InChI is InChI=1S/C20H32O/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17-13-21-17)10-11-20(15,16)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17?,18+,19-,20-/m1/s1.
What are the key properties of 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane?
2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane has a molecular weight of 288.48 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,4bS,8aS,10aR)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]oxirane is sourced from PubChem (CID 134814701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).