(3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one

C31H32O4 — CID 101141661

IUPAC(3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
SMILESCCCC[C@@H]1[C@@H](C(=O)c2ccccc2)C(=O)CC12OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C31H32O4/c1-2-3-19-26-28(29(33)23-13-7-4-8-14-23)27(32)20-31(26)34-21-30(22-35-31,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,28H,2-3,19-22H2,1H3/t26-,28-/m1/s1
InChIKeyBQOJOXXDMGDVBS-IXCJQBJRSA-N
MW468.59 g/mol
LogP5.99
Rot. Bonds7

About (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one

(3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one (PubChem CID 101141661) has the molecular formula C31H32O4 and a molecular weight of 468.59 g/mol. Its IUPAC name is (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
PubChem CID101141661
Molecular FormulaC31H32O4
Molecular Weight468.59 g/mol
Exact Mass468.23
IUPAC Name(3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
SMILESCCCC[C@@H]1[C@@H](C(=O)c2ccccc2)C(=O)CC12OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C31H32O4/c1-2-3-19-26-28(29(33)23-13-7-4-8-14-23)27(32)20-31(26)34-21-30(22-35-31,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,28H,2-3,19-22H2,1H3/t26-,28-/m1/s1
InChIKeyBQOJOXXDMGDVBS-IXCJQBJRSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one (CID 101141661) is (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one is CCCC[C@@H]1[C@@H](C(=O)c2ccccc2)C(=O)CC12OCC(c1ccccc1)(c1ccccc1)CO2.
What is the InChIKey of (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The InChIKey is BQOJOXXDMGDVBS-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H32O4/c1-2-3-19-26-28(29(33)23-13-7-4-8-14-23)27(32)20-31(26)34-21-30(22-35-31,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,28H,2-3,19-22H2,1H3/t26-,28-/m1/s1.
What are the key properties of (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
(3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one has a molecular weight of 468.59 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-benzoyl-4-butyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 101141661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).