3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one

C27H34O14 — CID 75614564

IUPAC3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
SMILESO=C(CCc1ccccc1)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c(O)c(C2OC(CO)C(O)C(O)C2O)c1O
InChIInChI=1S/C27H34O14/c28-8-12-17(31)22(36)24(38)26(40-12)15-19(33)14(11(30)7-6-10-4-2-1-3-5-10)20(34)16(21(15)35)27-25(39)23(37)18(32)13(9-29)41-27/h1-5,12-13,17-18,22-29,31-39H,6-9H2
InChIKeyOMPFZUXZCIVLSI-UHFFFAOYSA-N
MW582.56 g/mol
LogP-2.35
Rot. Bonds8

About 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one

3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one (PubChem CID 75614564) has the molecular formula C27H34O14 and a molecular weight of 582.56 g/mol. Its IUPAC name is 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
PubChem CID75614564
Molecular FormulaC27H34O14
Molecular Weight582.56 g/mol
Exact Mass582.19
IUPAC Name3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
SMILESO=C(CCc1ccccc1)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c(O)c(C2OC(CO)C(O)C(O)C2O)c1O
InChIInChI=1S/C27H34O14/c28-8-12-17(31)22(36)24(38)26(40-12)15-19(33)14(11(30)7-6-10-4-2-1-3-5-10)20(34)16(21(15)35)27-25(39)23(37)18(32)13(9-29)41-27/h1-5,12-13,17-18,22-29,31-39H,6-9H2
InChIKeyOMPFZUXZCIVLSI-UHFFFAOYSA-N
XLogP-2.35
TPSA258.06 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 5-2.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

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Related Compounds

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
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-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
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
3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 102039297
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
CID 44571390
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-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 175782244
1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
CID 163469369
5-hydroxy-7-methyl-6-(3-phenylpropanoyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid
CID 162839827
(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-[2,4,6-tris(phenylmethoxy)-3,5-bis[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 134833985

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one?
The IUPAC name of 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) is 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one is O=C(CCc1ccccc1)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c(O)c(C2OC(CO)C(O)C(O)C2O)c1O.
What is the InChIKey of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one?
The InChIKey is OMPFZUXZCIVLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O14/c28-8-12-17(31)22(36)24(38)26(40-12)15-19(33)14(11(30)7-6-10-4-2-1-3-5-10)20(34)16(21(15)35)27-25(39)23(37)18(32)13(9-29)41-27/h1-5,12-13,17-18,22-29,31-39H,6-9H2.
What are the key properties of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one?
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one has a molecular weight of 582.56 g/mol, XLogP of -2.35, 8 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 75614564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).