(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

C16H14O7 — CID 147432938

IUPAC(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCc1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)CC2=O
InChIInChI=1S/C16H14O7/c1-6-8(17)4-9(18)14-10(19)5-13(23-16(6)14)7-2-11(20)15(22)12(21)3-7/h2-4,13,17-18,20-22H,5H2,1H3/t13-/m0/s1
InChIKeyDUSAVYKOEJMUST-ZDUSSCGKSA-N
MW318.28 g/mol
LogP2.23
Rot. Bonds1

About (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 147432938) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID147432938
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCc1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)CC2=O
InChIInChI=1S/C16H14O7/c1-6-8(17)4-9(18)14-10(19)5-13(23-16(6)14)7-2-11(20)15(22)12(21)3-7/h2-4,13,17-18,20-22H,5H2,1H3/t13-/m0/s1
InChIKeyDUSAVYKOEJMUST-ZDUSSCGKSA-N
XLogP2.23
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (CID 147432938) is (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one is Cc1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)CC2=O.
What is the InChIKey of (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is DUSAVYKOEJMUST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14O7/c1-6-8(17)4-9(18)14-10(19)5-13(23-16(6)14)7-2-11(20)15(22)12(21)3-7/h2-4,13,17-18,20-22H,5H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 318.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,7-dihydroxy-8-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 147432938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).