(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid

C16H14O3 — CID 10658583

IUPAC(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)[C@H]1Oc2ccccc2C[C@H]1c1ccccc1
InChIInChI=1S/C16H14O3/c17-16(18)15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)19-15/h1-9,13,15H,10H2,(H,17,18)/t13-,15-/m0/s1
InChIKeyFRACQCVHMUPCIS-ZFWWWQNUSA-N
MW254.29 g/mol
LogP2.86
Rot. Bonds2

About (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid

(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 10658583) has the molecular formula C16H14O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID10658583
Molecular FormulaC16H14O3
Molecular Weight254.29 g/mol
Exact Mass254.09
IUPAC Name(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)[C@H]1Oc2ccccc2C[C@H]1c1ccccc1
InChIInChI=1S/C16H14O3/c17-16(18)15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)19-15/h1-9,13,15H,10H2,(H,17,18)/t13-,15-/m0/s1
InChIKeyFRACQCVHMUPCIS-ZFWWWQNUSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
4-(2-phenyl-3,4-dihydro-2H-chromen-3-yl)phenol
CID 174419462
(2S,3R)-2-(4-methoxyphenyl)-3-phenyl-3,4-dihydro-2H-chromene
CID 138963774
(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 171921029
3-phenyloxolane-2-carboxylic acid
CID 122200609
2-phenyl-3,4-dihydro-2H-chromen-3-amine
CID 12822974
(2S,3S)-3-bromo-2-phenyl-3,4-dihydro-2H-chromene
CID 71410185
(3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione
CID 101393758
calcium;carbonic acid;hydride;2-phenyl-3,4-dihydro-2H-chromene
CID 175471981
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide
CID 120760377
2,3-dihydro-1-benzofuran-2-carbaldehyde;hydron
CID 174503154

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 10658583) is (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid is O=C(O)[C@H]1Oc2ccccc2C[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is FRACQCVHMUPCIS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H14O3/c17-16(18)15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)19-15/h1-9,13,15H,10H2,(H,17,18)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-phenyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 10658583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).