(2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol

C16H18O7 — CID 163738185

IUPAC(2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESCC1C(O)=C(O)C(O)=CC1[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O
InChIInChI=1S/C16H18O7/c1-6-8(4-11(19)15(22)14(6)21)16-12(20)5-9-10(18)2-7(17)3-13(9)23-16/h2-4,6,8,12,16-22H,5H2,1H3/t6?,8?,12-,16+/m0/s1
InChIKeyLFMCCJBYVPOBTN-LDTHHJMWSA-N
MW322.31 g/mol
LogP1.80
Rot. Bonds1

About (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 163738185) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID163738185
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name(2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESCC1C(O)=C(O)C(O)=CC1[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O
InChIInChI=1S/C16H18O7/c1-6-8(4-11(19)15(22)14(6)21)16-12(20)5-9-10(18)2-7(17)3-13(9)23-16/h2-4,6,8,12,16-22H,5H2,1H3/t6?,8?,12-,16+/m0/s1
InChIKeyLFMCCJBYVPOBTN-LDTHHJMWSA-N
XLogP1.80
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.31
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol with MolForge

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

Launch Full Analysis

Related Compounds

3,5,6-trihydroxy-4-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,9a-dihydrobenzo[7]annulene-8-carboxylic acid
CID 66694407
(2R,3S)-2-(3,4,5-trihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 155136228
actinium;(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 59086270
(1R,10R,11S,15S)-4,6-dihydroxy-15-methyl-9,14,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-13-one
CID 102199128
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
(2R,3R)-2-(2-fluoro-4,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 86271355
(3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol
CID 155020433
2-(3-hydroxy-4,5-dimethylphenyl)-3-methyl-3,4-dihydro-2H-chromene-5,7-diol
CID 123211205
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol (CID 163738185) is (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol is CC1C(O)=C(O)C(O)=CC1[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O.
What is the InChIKey of (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is LFMCCJBYVPOBTN-LDTHHJMWSA-N. The full InChI is InChI=1S/C16H18O7/c1-6-8(4-11(19)15(22)14(6)21)16-12(20)5-9-10(18)2-7(17)3-13(9)23-16/h2-4,6,8,12,16-22H,5H2,1H3/t6?,8?,12-,16+/m0/s1.
What are the key properties of (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol?
(2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 322.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 163738185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).