6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid

C25H31NO8 — CID 54358918

IUPAC6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid
SMILESO=C(O)CC(CCCc1ccc(-c2ccccc2)cc1)C(=O)NC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C25H31NO8/c27-14-19-22(30)23(31)21(25(33)34-19)26-24(32)18(13-20(28)29)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18-19,21-23,25,27,30-31,33H,4-5,8,13-14H2,(H,26,32)(H,28,29)
InChIKeyULBWONLLYBMACQ-UHFFFAOYSA-N
MW473.52 g/mol
LogP0.68
Rot. Bonds10

About 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid

6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid (PubChem CID 54358918) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid
PubChem CID54358918
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid
SMILESO=C(O)CC(CCCc1ccc(-c2ccccc2)cc1)C(=O)NC1C(O)OC(CO)C(O)C1O
InChIInChI=1S/C25H31NO8/c27-14-19-22(30)23(31)21(25(33)34-19)26-24(32)18(13-20(28)29)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18-19,21-23,25,27,30-31,33H,4-5,8,13-14H2,(H,26,32)(H,28,29)
InChIKeyULBWONLLYBMACQ-UHFFFAOYSA-N
XLogP0.68
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid?
The IUPAC name of 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid (CID 54358918) is 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid.
What is the SMILES notation for 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid?
The canonical SMILES for 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid is O=C(O)CC(CCCc1ccc(-c2ccccc2)cc1)C(=O)NC1C(O)OC(CO)C(O)C1O.
What is the InChIKey of 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid?
The InChIKey is ULBWONLLYBMACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO8/c27-14-19-22(30)23(31)21(25(33)34-19)26-24(32)18(13-20(28)29)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18-19,21-23,25,27,30-31,33H,4-5,8,13-14H2,(H,26,32)(H,28,29).
What are the key properties of 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid?
6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid has a molecular weight of 473.52 g/mol, XLogP of 0.68, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylphenyl)-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 54358918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).