2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid

C16H16O4 — CID 123232272

IUPAC2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid
SMILESO=C(O)C1=CC=C2OC(O)CC(c3ccccc3)C2C1
InChIInChI=1S/C16H16O4/c17-15-9-12(10-4-2-1-3-5-10)13-8-11(16(18)19)6-7-14(13)20-15/h1-7,12-13,15,17H,8-9H2,(H,18,19)
InChIKeyAZBMIWBQCKZDDX-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.42
Rot. Bonds2

About 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid

2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid (PubChem CID 123232272) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid
PubChem CID123232272
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid
SMILESO=C(O)C1=CC=C2OC(O)CC(c3ccccc3)C2C1
InChIInChI=1S/C16H16O4/c17-15-9-12(10-4-2-1-3-5-10)13-8-11(16(18)19)6-7-14(13)20-15/h1-7,12-13,15,17H,8-9H2,(H,18,19)
InChIKeyAZBMIWBQCKZDDX-UHFFFAOYSA-N
XLogP2.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
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3-(2-hydroxycyclopropyl)benzoic acid
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5-(2-phenylcyclopropanecarbonyl)furan-2-carboxylic acid
CID 106946658
(4S,5R,6R)-5-acetyl-4,6-diphenyloxan-2-one
CID 15448194
2-hydroxy-8-methyl-4-phenyl-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 123438747
3-(2-phenylcyclopropyl)benzamide
CID 144684573
(4R,5R)-5-(hydroxymethyl)-4-phenyloxolan-2-one
CID 25179342
(1R,4R,5R,6R,8R)-6-hydroxy-4,8-diphenylbicyclo[3.3.1]nonan-2-one
CID 10566591
(2S)-2,5-dimethyl-3-phenyloxolane
CID 59883452
1-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]ethanone
CID 10561809

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid?
The IUPAC name of 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid (CID 123232272) is 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid is O=C(O)C1=CC=C2OC(O)CC(c3ccccc3)C2C1.
What is the InChIKey of 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid?
The InChIKey is AZBMIWBQCKZDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-15-9-12(10-4-2-1-3-5-10)13-8-11(16(18)19)6-7-14(13)20-15/h1-7,12-13,15,17H,8-9H2,(H,18,19).
What are the key properties of 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid?
2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phenyl-3,4,4a,5-tetrahydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 123232272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).