(3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione

C28H24O9 — CID 141290603

IUPAC(3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione
SMILESCC(=O)C(=O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C28H24O9/c1-17(29)23(32)27(36,24(33)19-13-7-3-8-14-19)28(37,25(34)20-15-9-4-10-16-20)26(35)22(31)21(30)18-11-5-2-6-12-18/h2-16,22,26,31,35-37H,1H3/t22?,26-,27-,28-/m1/s1
InChIKeyJKBRCYHNTCMICZ-ZQCUGPNOSA-N
MW504.49 g/mol
LogP0.98
Rot. Bonds11

About (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione

(3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione (PubChem CID 141290603) has the molecular formula C28H24O9 and a molecular weight of 504.49 g/mol. Its IUPAC name is (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione.

Molecular Properties

Compound Name(3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione
PubChem CID141290603
Molecular FormulaC28H24O9
Molecular Weight504.49 g/mol
Exact Mass504.14
IUPAC Name(3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione
SMILESCC(=O)C(=O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1
InChIInChI=1S/C28H24O9/c1-17(29)23(32)27(36,24(33)19-13-7-3-8-14-19)28(37,25(34)20-15-9-4-10-16-20)26(35)22(31)21(30)18-11-5-2-6-12-18/h2-16,22,26,31,35-37H,1H3/t22?,26-,27-,28-/m1/s1
InChIKeyJKBRCYHNTCMICZ-ZQCUGPNOSA-N
XLogP0.98
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione?
The IUPAC name of (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione (CID 141290603) is (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione.
What is the SMILES notation for (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione?
The canonical SMILES for (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione is CC(=O)C(=O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(O)C(=O)c1ccccc1.
What is the InChIKey of (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione?
The InChIKey is JKBRCYHNTCMICZ-ZQCUGPNOSA-N. The full InChI is InChI=1S/C28H24O9/c1-17(29)23(32)27(36,24(33)19-13-7-3-8-14-19)28(37,25(34)20-15-9-4-10-16-20)26(35)22(31)21(30)18-11-5-2-6-12-18/h2-16,22,26,31,35-37H,1H3/t22?,26-,27-,28-/m1/s1.
What are the key properties of (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione?
(3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione has a molecular weight of 504.49 g/mol, XLogP of 0.98, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4,5-dibenzoyl-2,3,4,5-tetrahydroxy-1-phenyloctane-1,6,7-trione is sourced from PubChem (CID 141290603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).