(4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one

C11H14O2 — CID 130900151

IUPAC(4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one
SMILESC[C@@H]1CCC=C2C(=O)C=C[C@@H](O)[C@H]21
InChIInChI=1S/C11H14O2/c1-7-3-2-4-8-9(12)5-6-10(13)11(7)8/h4-7,10-11,13H,2-3H2,1H3/t7-,10-,11+/m1/s1
InChIKeyVEPJYMZVLHBTJT-ONOSFVFSSA-N
MW178.23 g/mol
LogP1.46
Rot. Bonds

About (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one

(4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one (PubChem CID 130900151) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one
PubChem CID130900151
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one
SMILESC[C@@H]1CCC=C2C(=O)C=C[C@@H](O)[C@H]21
InChIInChI=1S/C11H14O2/c1-7-3-2-4-8-9(12)5-6-10(13)11(7)8/h4-7,10-11,13H,2-3H2,1H3/t7-,10-,11+/m1/s1
InChIKeyVEPJYMZVLHBTJT-ONOSFVFSSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one with MolForge

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Related Compounds

trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
Bisacurone
CID 14287397
Desoxo-Narchinol A
CID 56835056
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
3-Hydroxy-p-mentha-1,8-dien-7-al
CID 85247137
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
Phorbin A
CID 71578201
Narchinol B
CID 56835095
8-Hydroxysclerosporin
CID 45380214
Indicumenone
CID 46173956
2-Cyclohexen-1-one, 4-hydroxy-2-methyl-5-(1-methylethyl)-, (4R,5S)-rel-
CID 44234541

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one (CID 130900151) is (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one is C[C@@H]1CCC=C2C(=O)C=C[C@@H](O)[C@H]21.
What is the InChIKey of (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one?
The InChIKey is VEPJYMZVLHBTJT-ONOSFVFSSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-3-2-4-8-9(12)5-6-10(13)11(7)8/h4-7,10-11,13H,2-3H2,1H3/t7-,10-,11+/m1/s1.
What are the key properties of (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one?
(4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R)-4-hydroxy-5-methyl-4a,5,6,7-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 130900151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).