(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C11H16O2 — CID 2752854

IUPAC(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1CCC[C@@H]2O
InChIInChI=1S/C11H16O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7,10,13H,2-6H2,1H3/t10-,11-/m0/s1
InChIKeyKLAHBFOZHSNBDV-QWRGUYRKSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds

About (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 2752854) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID2752854
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1CCC[C@@H]2O
InChIInChI=1S/C11H16O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7,10,13H,2-6H2,1H3/t10-,11-/m0/s1
InChIKeyKLAHBFOZHSNBDV-QWRGUYRKSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 2752854) is (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@]12CCC(=O)C=C1CCC[C@@H]2O.
What is the InChIKey of (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is KLAHBFOZHSNBDV-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7,10,13H,2-6H2,1H3/t10-,11-/m0/s1.
What are the key properties of (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 2752854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).