3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one

C15H22O3 — CID 538485

IUPAC3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one
SMILESCC1=CC2OCC3(O)C(=O)CCC3(C)C2(C)CC1
InChIInChI=1S/C15H22O3/c1-10-4-6-13(2)12(8-10)18-9-15(17)11(16)5-7-14(13,15)3/h8,12,17H,4-7,9H2,1-3H3
InChIKeyALCGWQGTELZSPT-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.23
Rot. Bonds

About 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one

3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one (PubChem CID 538485) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one.

Molecular Properties

Compound Name3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one
PubChem CID538485
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one
SMILESCC1=CC2OCC3(O)C(=O)CCC3(C)C2(C)CC1
InChIInChI=1S/C15H22O3/c1-10-4-6-13(2)12(8-10)18-9-15(17)11(16)5-7-14(13,15)3/h8,12,17H,4-7,9H2,1-3H3
InChIKeyALCGWQGTELZSPT-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one?
The IUPAC name of 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one (CID 538485) is 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one.
What is the SMILES notation for 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one?
The canonical SMILES for 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one is CC1=CC2OCC3(O)C(=O)CCC3(C)C2(C)CC1.
What is the InChIKey of 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one?
The InChIKey is ALCGWQGTELZSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-4-6-13(2)12(8-10)18-9-15(17)11(16)5-7-14(13,15)3/h8,12,17H,4-7,9H2,1-3H3.
What are the key properties of 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one?
3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-hydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one is sourced from PubChem (CID 538485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).