(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone

C25H30O15 — CID 162920074

IUPAC(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
SMILESO=C(c1cccc(O)c1)c1c(O)c([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O
InChIInChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-2-1-3-8(28)4-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m0/s1
InChIKeyACDGKRITKJCDLI-ILIGUHIGSA-N
MW570.50 g/mol
LogP-3.23
Rot. Bonds6

About (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone

(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone (PubChem CID 162920074) has the molecular formula C25H30O15 and a molecular weight of 570.50 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
PubChem CID162920074
Molecular FormulaC25H30O15
Molecular Weight570.50 g/mol
Exact Mass570.16
IUPAC Name(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
SMILESO=C(c1cccc(O)c1)c1c(O)c([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O
InChIInChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-2-1-3-8(28)4-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m0/s1
InChIKeyACDGKRITKJCDLI-ILIGUHIGSA-N
XLogP-3.23
TPSA278.29 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 5-3.23
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone with MolForge

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Related Compounds

(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 11796566
1-phenyl-3-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione
CID 90657444
3,5-dihydroxy-4-[3-(4-hydroxyphenyl)-3-oxopropanoyl]-2,6-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate
CID 129320407
2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 162660670
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
CID 75614564
[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 90392297
[2,6-dihydroxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 85130465
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate
CID 150429859
3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 141216919
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 92967410

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone?
The IUPAC name of (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone (CID 162920074) is (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone.
What is the SMILES notation for (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone?
The canonical SMILES for (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone is O=C(c1cccc(O)c1)c1c(O)c([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c([C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O.
What is the InChIKey of (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone?
The InChIKey is ACDGKRITKJCDLI-ILIGUHIGSA-N. The full InChI is InChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-2-1-3-8(28)4-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m0/s1.
What are the key properties of (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone?
(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone has a molecular weight of 570.50 g/mol, XLogP of -3.23, 6 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone is sourced from PubChem (CID 162920074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).