(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one

C17H14O3 — CID 45102125

IUPAC(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1C[C@H](C(=O)c2ccccc2)[C@@H](O)c2ccccc21
InChIInChI=1S/C17H14O3/c18-15-10-14(16(19)11-6-2-1-3-7-11)17(20)13-9-5-4-8-12(13)15/h1-9,14,17,20H,10H2/t14-,17+/m1/s1
InChIKeyRCXLVYFPRIFCCM-PBHICJAKSA-N
MW266.30 g/mol
LogP2.81
Rot. Bonds2

About (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one

(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 45102125) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID45102125
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1C[C@H](C(=O)c2ccccc2)[C@@H](O)c2ccccc21
InChIInChI=1S/C17H14O3/c18-15-10-14(16(19)11-6-2-1-3-7-11)17(20)13-9-5-4-8-12(13)15/h1-9,14,17,20H,10H2/t14-,17+/m1/s1
InChIKeyRCXLVYFPRIFCCM-PBHICJAKSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-phenylmethanone
CID 140603866
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
3-benzoyl-4-phenylcyclopentan-1-one
CID 71733706
(1S,10bS)-3-oxo-2,10b-dihydro-1H-fluoranthene-1-carboxylic acid
CID 97033627
[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-phenylmethanone
CID 15420517
3-bromo-2,3-dihydroinden-1-one
CID 11745912
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
4-benzoyl-3-phenylcyclohexan-1-one
CID 14273389
2-benzoyl-4-fluoro-2,3-dihydroinden-1-one
CID 83066498
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one (CID 45102125) is (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one is O=C1C[C@H](C(=O)c2ccccc2)[C@@H](O)c2ccccc21.
What is the InChIKey of (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RCXLVYFPRIFCCM-PBHICJAKSA-N. The full InChI is InChI=1S/C17H14O3/c18-15-10-14(16(19)11-6-2-1-3-7-11)17(20)13-9-5-4-8-12(13)15/h1-9,14,17,20H,10H2/t14-,17+/m1/s1.
What are the key properties of (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
(3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 266.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzoyl-4-hydroxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 45102125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).