7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C27H30O14 — CID 131751509

IUPAC7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIInChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2
InChIKeyVWEWSCDQMVNOJP-UHFFFAOYSA-N
MW578.52 g/mol
LogP-2.18
Rot. Bonds7

About 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 131751509) has the molecular formula C27H30O14 and a molecular weight of 578.52 g/mol. Its IUPAC name is 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID131751509
Molecular FormulaC27H30O14
Molecular Weight578.52 g/mol
Exact Mass578.16
IUPAC Name7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIInChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2
InChIKeyVWEWSCDQMVNOJP-UHFFFAOYSA-N
XLogP-2.18
TPSA228.97 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 5-2.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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

Related Compounds

7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847
3-(4-bromophenyl)-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51444375
3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99780713
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
3-phenyl-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124711009
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163149230
3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 53349496
3-[4-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162941554
3-[2-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162939617
7-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 102478066
3-(4-hydroxy-3-propan-2-ylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162986397

Frequently Asked Questions

What is the IUPAC name of 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 131751509) is 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12.
What is the InChIKey of 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is VWEWSCDQMVNOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2.
What are the key properties of 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 578.52 g/mol, XLogP of -2.18, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 131751509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).