(3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one

C12H14O2 — CID 10352511

IUPAC(3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)[C@@H](O)[C@@H](C)CC2=O
InChIInChI=1S/C12H14O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-5,8,12,14H,6H2,1-2H3/t8-,12-/m0/s1
InChIKeyVZXVULZANASHHG-UFBFGSQYSA-N
MW190.24 g/mol
LogP2.25
Rot. Bonds

About (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one

(3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10352511) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10352511
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one
SMILESCc1ccc2c(c1)[C@@H](O)[C@@H](C)CC2=O
InChIInChI=1S/C12H14O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-5,8,12,14H,6H2,1-2H3/t8-,12-/m0/s1
InChIKeyVZXVULZANASHHG-UFBFGSQYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one (CID 10352511) is (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one is Cc1ccc2c(c1)[C@@H](O)[C@@H](C)CC2=O.
What is the InChIKey of (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is VZXVULZANASHHG-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H14O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-5,8,12,14H,6H2,1-2H3/t8-,12-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one?
(3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-3,6-dimethyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10352511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).