(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol

C16H16O7 — CID 24949851

IUPAC(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol
SMILESOc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@@H]2O)cc1O
InChIInChI=1S/C16H16O7/c17-10-3-1-8(5-12(10)19)6-16(22)7-23-14-9(15(16)21)2-4-11(18)13(14)20/h1-5,15,17-22H,6-7H2/t15-,16+/m0/s1
InChIKeyFUVGPYLFLOWRMC-JKSUJKDBSA-N
MW320.30 g/mol
LogP0.91
Rot. Bonds2

About (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol

(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol (PubChem CID 24949851) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol.

Molecular Properties

Compound Name(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol
PubChem CID24949851
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol
SMILESOc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@@H]2O)cc1O
InChIInChI=1S/C16H16O7/c17-10-3-1-8(5-12(10)19)6-16(22)7-23-14-9(15(16)21)2-4-11(18)13(14)20/h1-5,15,17-22H,6-7H2/t15-,16+/m0/s1
InChIKeyFUVGPYLFLOWRMC-JKSUJKDBSA-N
XLogP0.91
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol?
The IUPAC name of (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol (CID 24949851) is (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol.
What is the SMILES notation for (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol?
The canonical SMILES for (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol is Oc1ccc(C[C@@]2(O)COc3c(ccc(O)c3O)[C@@H]2O)cc1O.
What is the InChIKey of (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol?
The InChIKey is FUVGPYLFLOWRMC-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H16O7/c17-10-3-1-8(5-12(10)19)6-16(22)7-23-14-9(15(16)21)2-4-11(18)13(14)20/h1-5,15,17-22H,6-7H2/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol?
(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol has a molecular weight of 320.30 g/mol, XLogP of 0.91, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7,8-tetrol is sourced from PubChem (CID 24949851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).