(3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone

C32H26O4 — CID 124578428

IUPAC(3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone
SMILESO=C(Cc1ccccc1)[C@H](C(=O)C(=O)[C@H](C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26O4/c33-27(21-23-13-5-1-6-14-23)29(25-17-9-3-10-18-25)31(35)32(36)30(26-19-11-4-12-20-26)28(34)22-24-15-7-2-8-16-24/h1-20,29-30H,21-22H2/t29-,30+
InChIKeyCLHKZYQHDMQYMD-RNPORBBMSA-N
MW474.56 g/mol
LogP5.32
Rot. Bonds11

About (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone

(3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone (PubChem CID 124578428) has the molecular formula C32H26O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone.

Molecular Properties

Compound Name(3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone
PubChem CID124578428
Molecular FormulaC32H26O4
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Name(3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone
SMILESO=C(Cc1ccccc1)[C@H](C(=O)C(=O)[C@H](C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26O4/c33-27(21-23-13-5-1-6-14-23)29(25-17-9-3-10-18-25)31(35)32(36)30(26-19-11-4-12-20-26)28(34)22-24-15-7-2-8-16-24/h1-20,29-30H,21-22H2/t29-,30+
InChIKeyCLHKZYQHDMQYMD-RNPORBBMSA-N
XLogP5.32
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone?
The IUPAC name of (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone (CID 124578428) is (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone.
What is the SMILES notation for (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone?
The canonical SMILES for (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone is O=C(Cc1ccccc1)[C@H](C(=O)C(=O)[C@H](C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone?
The InChIKey is CLHKZYQHDMQYMD-RNPORBBMSA-N. The full InChI is InChI=1S/C32H26O4/c33-27(21-23-13-5-1-6-14-23)29(25-17-9-3-10-18-25)31(35)32(36)30(26-19-11-4-12-20-26)28(34)22-24-15-7-2-8-16-24/h1-20,29-30H,21-22H2/t29-,30+.
What are the key properties of (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone?
(3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone has a molecular weight of 474.56 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1,3,6,8-tetraphenyloctane-2,4,5,7-tetrone is sourced from PubChem (CID 124578428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).