(4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one

C30H32O3 — CID 132558691

IUPAC(4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one
SMILESO=C1C[C@H](CCCCc2ccccc2)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C30H32O3/c31-28-20-27(19-11-10-14-24-12-4-1-5-13-24)30(21-28)32-22-29(23-33-30,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-9,12-13,15-18,27H,10-11,14,19-23H2/t27-/m0/s1
InChIKeyPKFMVJSGJVAUII-MHZLTWQESA-N
MW440.58 g/mol
LogP6.11
Rot. Bonds7

About (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one

(4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one (PubChem CID 132558691) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one
PubChem CID132558691
Molecular FormulaC30H32O3
Molecular Weight440.58 g/mol
Exact Mass440.24
IUPAC Name(4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one
SMILESO=C1C[C@H](CCCCc2ccccc2)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C30H32O3/c31-28-20-27(19-11-10-14-24-12-4-1-5-13-24)30(21-28)32-22-29(23-33-30,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-9,12-13,15-18,27H,10-11,14,19-23H2/t27-/m0/s1
InChIKeyPKFMVJSGJVAUII-MHZLTWQESA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one (CID 132558691) is (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one is O=C1C[C@H](CCCCc2ccccc2)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2.
What is the InChIKey of (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The InChIKey is PKFMVJSGJVAUII-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32O3/c31-28-20-27(19-11-10-14-24-12-4-1-5-13-24)30(21-28)32-22-29(23-33-30,25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-9,12-13,15-18,27H,10-11,14,19-23H2/t27-/m0/s1.
What are the key properties of (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one?
(4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one has a molecular weight of 440.58 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8,8-diphenyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 132558691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).