methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate

C18H16O3 — CID 177385810

IUPACmethyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C=Cc3ccccc3[C@H]2O)cc1
InChIInChI=1S/C18H16O3/c1-21-18(20)14-8-6-13(7-9-14)16-11-10-12-4-2-3-5-15(12)17(16)19/h2-11,16-17,19H,1H3/t16-,17-/m1/s1
InChIKeySGEJRWBTTXNFPI-IAGOWNOFSA-N
MW280.32 g/mol
LogP3.32
Rot. Bonds2

About methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate

methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate (PubChem CID 177385810) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate
PubChem CID177385810
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C=Cc3ccccc3[C@H]2O)cc1
InChIInChI=1S/C18H16O3/c1-21-18(20)14-8-6-13(7-9-14)16-11-10-12-4-2-3-5-15(12)17(16)19/h2-11,16-17,19H,1H3/t16-,17-/m1/s1
InChIKeySGEJRWBTTXNFPI-IAGOWNOFSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-2-(4-hydroxyphenyl)-1,2-dihydronaphthalen-1-ol
CID 131848736
(1S,2S)-2-(3-methylphenyl)-1,2-dihydronaphthalen-1-ol
CID 132579451
[(2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl] benzoate
CID 71048250
methyl (5S,6S)-5-hydroxy-6-methoxy-5,6-dihydronaphthalene-2-carboxylate
CID 71740035
(1S,2R)-2-(3-chlorophenyl)-1,2-dihydronaphthalen-1-ol
CID 11807312
1-[4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]phenyl]ethanone
CID 11277473
(1R,2R)-2-methyl-1,2-dihydronaphthalen-1-ol
CID 11252162
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate?
The IUPAC name of methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate (CID 177385810) is methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate is COC(=O)c1ccc([C@H]2C=Cc3ccccc3[C@H]2O)cc1.
What is the InChIKey of methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate?
The InChIKey is SGEJRWBTTXNFPI-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H16O3/c1-21-18(20)14-8-6-13(7-9-14)16-11-10-12-4-2-3-5-15(12)17(16)19/h2-11,16-17,19H,1H3/t16-,17-/m1/s1.
What are the key properties of methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate?
methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate has a molecular weight of 280.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 177385810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).