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

C16H18O7 — CID 155136228

IUPAC(2R,3S)-2-(3,4,5-trihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESCC1([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)C=C(O)C(O)=C(O)C1
InChIInChI=1S/C16H18O7/c1-16(5-11(20)14(22)12(21)6-16)15-10(19)4-8-9(18)2-7(17)3-13(8)23-15/h2-3,5,10,15,17-22H,4,6H2,1H3/t10-,15-,16?/m0/s1
InChIKeyWVQQXGBMDKEAIR-HVMSISMYSA-N
MW322.31 g/mol
LogP1.94
Rot. Bonds1

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

(2R,3S)-2-(3,4,5-trihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 155136228) 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-1-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-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID155136228
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name(2R,3S)-2-(3,4,5-trihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESCC1([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)C=C(O)C(O)=C(O)C1
InChIInChI=1S/C16H18O7/c1-16(5-11(20)14(22)12(21)6-16)15-10(19)4-8-9(18)2-7(17)3-13(8)23-15/h2-3,5,10,15,17-22H,4,6H2,1H3/t10-,15-,16?/m0/s1
InChIKeyWVQQXGBMDKEAIR-HVMSISMYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
actinium;(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 59086270
(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
(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
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
(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,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 59086273
3,4,9,11-tetrahydroxy-7-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-13-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-10-oxatetracyclo[6.5.0.03,11.04,9]trideca-6,12-diene-2,5-dione
CID 102013229
(3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydrochromene-3,5,7-triol
CID 71260763
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol
CID 171148392

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3,4,5-trihydroxy-1-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-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol (CID 155136228) is (2R,3S)-2-(3,4,5-trihydroxy-1-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-1-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-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol is CC1([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)C=C(O)C(O)=C(O)C1.
What is the InChIKey of (2R,3S)-2-(3,4,5-trihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is WVQQXGBMDKEAIR-HVMSISMYSA-N. The full InChI is InChI=1S/C16H18O7/c1-16(5-11(20)14(22)12(21)6-16)15-10(19)4-8-9(18)2-7(17)3-13(8)23-15/h2-3,5,10,15,17-22H,4,6H2,1H3/t10-,15-,16?/m0/s1.
What are the key properties of (2R,3S)-2-(3,4,5-trihydroxy-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol?
(2R,3S)-2-(3,4,5-trihydroxy-1-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 1.94, 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-1-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 155136228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).