2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid

C17H16O7 — CID 10088118

IUPAC2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESO=C(O)C[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O
InChIInChI=1S/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/t11-,16+,17+/m0/s1
InChIKeyFCSOHSUDNFXNPU-YMRXKLBXSA-N
MW332.31 g/mol
LogP1.86
Rot. Bonds3

About 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid

2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid (PubChem CID 10088118) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid
PubChem CID10088118
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Name2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESO=C(O)C[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O
InChIInChI=1S/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/t11-,16+,17+/m0/s1
InChIKeyFCSOHSUDNFXNPU-YMRXKLBXSA-N
XLogP1.86
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid (CID 10088118) is 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid is O=C(O)C[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1O.
What is the InChIKey of 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The InChIKey is FCSOHSUDNFXNPU-YMRXKLBXSA-N. The full InChI is InChI=1S/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/t11-,16+,17+/m0/s1.
What are the key properties of 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid?
2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid has a molecular weight of 332.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]acetic acid is sourced from PubChem (CID 10088118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).