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

C27H34O14 — CID 51136514

IUPAC3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
SMILESO=C(CCc1ccccc1)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/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/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1
InChIKeyOMPFZUXZCIVLSI-DBGLWBBTSA-N
MW582.56 g/mol
LogP-2.35
Rot. Bonds8

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

3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one (PubChem CID 51136514) 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[(2S,3R,4R,5S,6R)-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[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
PubChem CID51136514
Molecular FormulaC27H34O14
Molecular Weight582.56 g/mol
Exact Mass582.19
IUPAC Name3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
SMILESO=C(CCc1ccccc1)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/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/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1
InChIKeyOMPFZUXZCIVLSI-DBGLWBBTSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-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[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one (CID 51136514) is 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-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[(2S,3R,4R,5S,6R)-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[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one is O=C(CCc1ccccc1)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-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one?
The InChIKey is OMPFZUXZCIVLSI-DBGLWBBTSA-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/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1.
What are the key properties of 3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one?
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-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[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 51136514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).