(3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol

C20H32O2 — CID 25145861

IUPAC(3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol
SMILESCC(C)C1=C[C@H](O)[C@@]2(C)CC[C@@]3(C)C=C[C@@](C)(O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H32O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15-17,21-22H,6-7,9,11H2,1-5H3/t15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyVIXRKGDCLHCQRX-RKGSWTEASA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds1

About (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol

(3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol (PubChem CID 25145861) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol.

Molecular Properties

Compound Name(3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol
PubChem CID25145861
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol
SMILESCC(C)C1=C[C@H](O)[C@@]2(C)CC[C@@]3(C)C=C[C@@](C)(O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H32O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15-17,21-22H,6-7,9,11H2,1-5H3/t15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyVIXRKGDCLHCQRX-RKGSWTEASA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol?
The IUPAC name of (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol (CID 25145861) is (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol.
What is the SMILES notation for (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol?
The canonical SMILES for (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol is CC(C)C1=C[C@H](O)[C@@]2(C)CC[C@@]3(C)C=C[C@@](C)(O)CC[C@@H]3[C@@H]12.
What is the InChIKey of (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol?
The InChIKey is VIXRKGDCLHCQRX-RKGSWTEASA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15-17,21-22H,6-7,9,11H2,1-5H3/t15-,16+,17-,18-,19+,20-/m1/s1.
What are the key properties of (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol?
(3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol has a molecular weight of 304.47 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,8S,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydro-3H-cyclohepta[e]indene-3,8-diol is sourced from PubChem (CID 25145861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).