(3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one

C20H30O3 — CID 101195772

IUPAC(3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one
SMILESCC(C)C1=C[C@H](O)[C@@]2(C)C(=O)C[C@@]3(C)C=C[C@@](C)(O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H30O3/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,23)7-6-14(18)17(13)20/h8-10,12,14-15,17,21,23H,6-7,11H2,1-5H3/t14-,15+,17-,18-,19+,20+/m1/s1
InChIKeyZHLWBJGJQXAWJN-WOHUTOPTSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds1

About (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one

(3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one (PubChem CID 101195772) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one.

Molecular Properties

Compound Name(3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one
PubChem CID101195772
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one
SMILESCC(C)C1=C[C@H](O)[C@@]2(C)C(=O)C[C@@]3(C)C=C[C@@](C)(O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H30O3/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,23)7-6-14(18)17(13)20/h8-10,12,14-15,17,21,23H,6-7,11H2,1-5H3/t14-,15+,17-,18-,19+,20+/m1/s1
InChIKeyZHLWBJGJQXAWJN-WOHUTOPTSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one?
The IUPAC name of (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one (CID 101195772) is (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one.
What is the SMILES notation for (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one?
The canonical SMILES for (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one is CC(C)C1=C[C@H](O)[C@@]2(C)C(=O)C[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)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one?
The InChIKey is ZHLWBJGJQXAWJN-WOHUTOPTSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)13-10-15(21)20(5)16(22)11-18(3)8-9-19(4,23)7-6-14(18)17(13)20/h8-10,12,14-15,17,21,23H,6-7,11H2,1-5H3/t14-,15+,17-,18-,19+,20+/m1/s1.
What are the key properties of (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one?
(3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,8S,10aR,10bS)-3,8-dihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-4-one is sourced from PubChem (CID 101195772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).