(3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

C31H48O2 — CID 162825664

IUPAC(3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESC=C1C[C@]2(CC[C@@H]([C@H]3CC[C@@H]4CCCC[C@]4(O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C31H48O2/c1-20-15-29(14-11-22(16-29)21-9-10-24-8-4-5-12-30(24,32)17-21)27-31(33-27)13-6-7-23(18-31)26-25(20)19-28(26,2)3/h21-27,32H,1,4-19H2,2-3H3/t21-,22+,23-,24-,25+,26+,27-,29-,30-,31+/m0/s1
InChIKeyRRQBGIZTCDDYPJ-YFLGCGBGSA-N
MW452.72 g/mol
LogP7.44
Rot. Bonds1

About (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

(3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (PubChem CID 162825664) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
PubChem CID162825664
Molecular FormulaC31H48O2
Molecular Weight452.72 g/mol
Exact Mass452.37
IUPAC Name(3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESC=C1C[C@]2(CC[C@@H]([C@H]3CC[C@@H]4CCCC[C@]4(O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C31H48O2/c1-20-15-29(14-11-22(16-29)21-9-10-24-8-4-5-12-30(24,32)17-21)27-31(33-27)13-6-7-23(18-31)26-25(20)19-28(26,2)3/h21-27,32H,1,4-19H2,2-3H3/t21-,22+,23-,24-,25+,26+,27-,29-,30-,31+/m0/s1
InChIKeyRRQBGIZTCDDYPJ-YFLGCGBGSA-N
XLogP7.44
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-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 (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The IUPAC name of (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (CID 162825664) is (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is C=C1C[C@]2(CC[C@@H]([C@H]3CC[C@@H]4CCCC[C@]4(O)C3)C2)[C@@H]2O[C@@]23CCC[C@@H](C3)[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The InChIKey is RRQBGIZTCDDYPJ-YFLGCGBGSA-N. The full InChI is InChI=1S/C31H48O2/c1-20-15-29(14-11-22(16-29)21-9-10-24-8-4-5-12-30(24,32)17-21)27-31(33-27)13-6-7-23(18-31)26-25(20)19-28(26,2)3/h21-27,32H,1,4-19H2,2-3H3/t21-,22+,23-,24-,25+,26+,27-,29-,30-,31+/m0/s1.
What are the key properties of (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
(3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol has a molecular weight of 452.72 g/mol, XLogP of 7.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-3-[(1R,1'R,3S,4R,7S,10R,11S)-9,9-dimethyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 162825664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).