(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C19H18O5 — CID 54432010

IUPAC(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESO=C(O)[C@]1(C(=O)OCc2ccccc2)CCc2cccc(O)c2C1
InChIInChI=1S/C19H18O5/c20-16-8-4-7-14-9-10-19(17(21)22,11-15(14)16)18(23)24-12-13-5-2-1-3-6-13/h1-8,20H,9-12H2,(H,21,22)/t19-/m0/s1
InChIKeyWICWTUDFTPCIML-IBGZPJMESA-N
MW326.35 g/mol
LogP2.70
Rot. Bonds4

About (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid

(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 54432010) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID54432010
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESO=C(O)[C@]1(C(=O)OCc2ccccc2)CCc2cccc(O)c2C1
InChIInChI=1S/C19H18O5/c20-16-8-4-7-14-9-10-19(17(21)22,11-15(14)16)18(23)24-12-13-5-2-1-3-6-13/h1-8,20H,9-12H2,(H,21,22)/t19-/m0/s1
InChIKeyWICWTUDFTPCIML-IBGZPJMESA-N
XLogP2.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 18939254
(2S)-8-hydroxy-2-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 54198997
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
(2S)-2-benzamido-8-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 15200028
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
benzyl (1R,2S)-2-hydroxy-7-methoxy-1,2-dimethyl-3H-indene-1-carboxylate
CID 134949479
benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
CID 10824432
dibenzyl 1,4-dimethyl-3-oxo-2-phenyl-5,7-dihydrocyclopenta[c]pyridine-6,6-dicarboxylate
CID 72712652
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
dibenzyl 3-ethylimino-1,4-dimethyl-5,7-dihydrocyclopenta[c]thiopyran-6,6-dicarboxylate
CID 72713053
phenylmethanamine;5,6,7,8-tetrahydronaphthalen-1-ol
CID 143731066
benzyl 3,4,5-trihydroxybenzoate
CID 16656514

Frequently Asked Questions

What is the IUPAC name of (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 54432010) is (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid is O=C(O)[C@]1(C(=O)OCc2ccccc2)CCc2cccc(O)c2C1.
What is the InChIKey of (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is WICWTUDFTPCIML-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18O5/c20-16-8-4-7-14-9-10-19(17(21)22,11-15(14)16)18(23)24-12-13-5-2-1-3-6-13/h1-8,20H,9-12H2,(H,21,22)/t19-/m0/s1.
What are the key properties of (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
(2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-hydroxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 54432010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).