(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one

C15H22O3 — CID 14705520

IUPAC(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
SMILESCC1=C[C@@H]2OC(=O)[C@@]3(CO)CCC[C@@]3(C)[C@H]2CC1
InChIInChI=1S/C15H22O3/c1-10-4-5-11-12(8-10)18-13(17)15(9-16)7-3-6-14(11,15)2/h8,11-12,16H,3-7,9H2,1-2H3/t11-,12-,14-,15-/m0/s1
InChIKeyLDQIKYRPLZYOAK-JURCDPSOSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds1

About (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one

(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 14705520) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
PubChem CID14705520
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
SMILESCC1=C[C@@H]2OC(=O)[C@@]3(CO)CCC[C@@]3(C)[C@H]2CC1
InChIInChI=1S/C15H22O3/c1-10-4-5-11-12(8-10)18-13(17)15(9-16)7-3-6-14(11,15)2/h8,11-12,16H,3-7,9H2,1-2H3/t11-,12-,14-,15-/m0/s1
InChIKeyLDQIKYRPLZYOAK-JURCDPSOSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one with MolForge

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Related Compounds

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CID 163023816
2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid
CID 75152006
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CID 11357666
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one
CID 44584709
(1S,2Z,6Z,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
CID 15870761
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
(9Z)-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-13-one
CID 101282035
(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione
CID 100933729
2-[(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]ethanol
CID 15341881
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
(6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one
CID 92527820

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one (CID 14705520) is (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one is CC1=C[C@@H]2OC(=O)[C@@]3(CO)CCC[C@@]3(C)[C@H]2CC1.
What is the InChIKey of (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is LDQIKYRPLZYOAK-JURCDPSOSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-4-5-11-12(8-10)18-13(17)15(9-16)7-3-6-14(11,15)2/h8,11-12,16H,3-7,9H2,1-2H3/t11-,12-,14-,15-/m0/s1.
What are the key properties of (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one?
(3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,9aR,9bS)-3a-(hydroxymethyl)-7,9b-dimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 14705520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).