[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate

C18H22O3 — CID 11312202

IUPAC[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
SMILESC[C@@]12C=C[C@@H](O)CC1C[C@@H](OC(=O)c1ccccc1)CC2
InChIInChI=1S/C18H22O3/c1-18-9-7-15(19)11-14(18)12-16(8-10-18)21-17(20)13-5-3-2-4-6-13/h2-7,9,14-16,19H,8,10-12H2,1H3/t14?,15-,16+,18+/m1/s1
InChIKeyIEMIRHNZSHMOTN-GFBFAKRDSA-N
MW286.37 g/mol
LogP3.34
Rot. Bonds2

About [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate

[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate (PubChem CID 11312202) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
PubChem CID11312202
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
SMILESC[C@@]12C=C[C@@H](O)CC1C[C@@H](OC(=O)c1ccccc1)CC2
InChIInChI=1S/C18H22O3/c1-18-9-7-15(19)11-14(18)12-16(8-10-18)21-17(20)13-5-3-2-4-6-13/h2-7,9,14-16,19H,8,10-12H2,1H3/t14?,15-,16+,18+/m1/s1
InChIKeyIEMIRHNZSHMOTN-GFBFAKRDSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11896126
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate
CID 3437607
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
CID 59834848
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
CID 168761875
(4-methoxycyclohexyl) benzoate
CID 101493670
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate
CID 139249581
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate?
The IUPAC name of [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate (CID 11312202) is [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate.
What is the SMILES notation for [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate?
The canonical SMILES for [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate is C[C@@]12C=C[C@@H](O)CC1C[C@@H](OC(=O)c1ccccc1)CC2.
What is the InChIKey of [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate?
The InChIKey is IEMIRHNZSHMOTN-GFBFAKRDSA-N. The full InChI is InChI=1S/C18H22O3/c1-18-9-7-15(19)11-14(18)12-16(8-10-18)21-17(20)13-5-3-2-4-6-13/h2-7,9,14-16,19H,8,10-12H2,1H3/t14?,15-,16+,18+/m1/s1.
What are the key properties of [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate?
[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate has a molecular weight of 286.37 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate is sourced from PubChem (CID 11312202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).