8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

C22H22O8 — CID 162901540

IUPAC8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C22H22O8/c1-11-15(28-22-20(27)19(26)18(25)16(10-23)29-22)8-7-13-14(9-17(24)30-21(11)13)12-5-3-2-4-6-12/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22+/m1/s1
InChIKeyRHTBSKLRGSELHW-KQDNOMNESA-N
MW414.41 g/mol
LogP0.95
Rot. Bonds4

About 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 162901540) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID162901540
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C22H22O8/c1-11-15(28-22-20(27)19(26)18(25)16(10-23)29-22)8-7-13-14(9-17(24)30-21(11)13)12-5-3-2-4-6-12/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22+/m1/s1
InChIKeyRHTBSKLRGSELHW-KQDNOMNESA-N
XLogP0.95
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 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

3,4,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7092535
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
(8-methyl-2-oxo-4-phenylchromen-7-yl) benzenesulfonate
CID 2291880
(2S,3R,4S,5S,6R)-2-(2,4-dimethoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139586295
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one
CID 15101829
6-hydroxy-3-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 87280465
6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115190
8-methoxy-1,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936110
3-phenyl-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99804353
3-phenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7767201

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 162901540) is 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is Cc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is RHTBSKLRGSELHW-KQDNOMNESA-N. The full InChI is InChI=1S/C22H22O8/c1-11-15(28-22-20(27)19(26)18(25)16(10-23)29-22)8-7-13-14(9-17(24)30-21(11)13)12-5-3-2-4-6-12/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22+/m1/s1.
What are the key properties of 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 414.41 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-phenyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 162901540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).