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

C14H16O7 — CID 162391343

IUPAC(3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid
SMILESCC(=O)[C@@H](CC(=O)O)[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O
InChIInChI=1S/C14H16O7/c1-6(15)8(5-13(19)20)14-11(18)4-9-10(17)2-7(16)3-12(9)21-14/h2-3,8,11,14,16-18H,4-5H2,1H3,(H,19,20)/t8-,11+,14-/m1/s1
InChIKeyDMNLAHCKAUHTNM-FDLBOYPASA-N
MW296.28 g/mol
LogP0.44
Rot. Bonds4

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

(3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid (PubChem CID 162391343) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid
PubChem CID162391343
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name(3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid
SMILESCC(=O)[C@@H](CC(=O)O)[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O
InChIInChI=1S/C14H16O7/c1-6(15)8(5-13(19)20)14-11(18)4-9-10(17)2-7(16)3-12(9)21-14/h2-3,8,11,14,16-18H,4-5H2,1H3,(H,19,20)/t8-,11+,14-/m1/s1
InChIKeyDMNLAHCKAUHTNM-FDLBOYPASA-N
XLogP0.44
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid (CID 162391343) is (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid is CC(=O)[C@@H](CC(=O)O)[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O.
What is the InChIKey of (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid?
The InChIKey is DMNLAHCKAUHTNM-FDLBOYPASA-N. The full InChI is InChI=1S/C14H16O7/c1-6(15)8(5-13(19)20)14-11(18)4-9-10(17)2-7(16)3-12(9)21-14/h2-3,8,11,14,16-18H,4-5H2,1H3,(H,19,20)/t8-,11+,14-/m1/s1.
What are the key properties of (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid?
(3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]pentanoic acid is sourced from PubChem (CID 162391343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).