3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one

C15H20O2 — CID 13084384

IUPAC3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCC1=C2C=CC3(C)C(O)CCC3C2CCC1=O
InChIInChI=1S/C15H20O2/c1-9-10-7-8-15(2)12(4-6-14(15)17)11(10)3-5-13(9)16/h7-8,11-12,14,17H,3-6H2,1-2H3
InChIKeyNYVZYABSZXZXMK-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.63
Rot. Bonds

About 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one

3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 13084384) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
PubChem CID13084384
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCC1=C2C=CC3(C)C(O)CCC3C2CCC1=O
InChIInChI=1S/C15H20O2/c1-9-10-7-8-15(2)12(4-6-14(15)17)11(10)3-5-13(9)16/h7-8,11-12,14,17H,3-6H2,1-2H3
InChIKeyNYVZYABSZXZXMK-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one?
The IUPAC name of 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one (CID 13084384) is 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one.
What is the SMILES notation for 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one?
The canonical SMILES for 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one is CC1=C2C=CC3(C)C(O)CCC3C2CCC1=O.
What is the InChIKey of 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one?
The InChIKey is NYVZYABSZXZXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-10-7-8-15(2)12(4-6-14(15)17)11(10)3-5-13(9)16/h7-8,11-12,14,17H,3-6H2,1-2H3.
What are the key properties of 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one?
3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 232.32 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3a,6-dimethyl-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 13084384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).