(1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one

C20H30O3 — CID 163060418

IUPAC(1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)CC(=O)C(CO)=C[C@@H](O)[C@H]3[C@H]12
InChIInChI=1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)10-16(23)13(11-21)9-15(22)18(20)17(14)19/h9,14-15,17-18,21-22H,1,5-8,10-11H2,2-4H3/t14-,15-,17+,18+,19+,20-/m1/s1
InChIKeyGPBUEMVUWFHSFU-PDURBABISA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds2

About (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one

(1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one (PubChem CID 163060418) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one.

Molecular Properties

Compound Name(1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one
PubChem CID163060418
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one
SMILESC=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)CC(=O)C(CO)=C[C@@H](O)[C@H]3[C@H]12
InChIInChI=1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)10-16(23)13(11-21)9-15(22)18(20)17(14)19/h9,14-15,17-18,21-22H,1,5-8,10-11H2,2-4H3/t14-,15-,17+,18+,19+,20-/m1/s1
InChIKeyGPBUEMVUWFHSFU-PDURBABISA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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 (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one?
The IUPAC name of (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one (CID 163060418) is (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one.
What is the SMILES notation for (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one?
The canonical SMILES for (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one is C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)CC(=O)C(CO)=C[C@@H](O)[C@H]3[C@H]12.
What is the InChIKey of (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one?
The InChIKey is GPBUEMVUWFHSFU-PDURBABISA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)10-16(23)13(11-21)9-15(22)18(20)17(14)19/h9,14-15,17-18,21-22H,1,5-8,10-11H2,2-4H3/t14-,15-,17+,18+,19+,20-/m1/s1.
What are the key properties of (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one?
(1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,10R,10aS,10bS)-10-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-prop-1-en-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[e]inden-7-one is sourced from PubChem (CID 163060418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).