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

C31H34O4 — CID 132558692

IUPAC(4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one
SMILESO=C1C[C@H](CCCCOCc2ccccc2)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C31H34O4/c32-29-20-28(18-10-11-19-33-22-25-12-4-1-5-13-25)31(21-29)34-23-30(24-35-31,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,28H,10-11,18-24H2/t28-/m0/s1
InChIKeyXBBLAICRQWYSIB-NDEPHWFRSA-N
MW470.61 g/mol
LogP6.08
Rot. Bonds9

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

(4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one (PubChem CID 132558692) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one
PubChem CID132558692
Molecular FormulaC31H34O4
Molecular Weight470.61 g/mol
Exact Mass470.25
IUPAC Name(4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one
SMILESO=C1C[C@H](CCCCOCc2ccccc2)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C31H34O4/c32-29-20-28(18-10-11-19-33-22-25-12-4-1-5-13-25)31(21-29)34-23-30(24-35-31,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,28H,10-11,18-24H2/t28-/m0/s1
InChIKeyXBBLAICRQWYSIB-NDEPHWFRSA-N
XLogP6.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one (CID 132558692) is (4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one is O=C1C[C@H](CCCCOCc2ccccc2)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2.
What is the InChIKey of (4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The InChIKey is XBBLAICRQWYSIB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34O4/c32-29-20-28(18-10-11-19-33-22-25-12-4-1-5-13-25)31(21-29)34-23-30(24-35-31,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,28H,10-11,18-24H2/t28-/m0/s1.
What are the key properties of (4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one?
(4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one has a molecular weight of 470.61 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8,8-diphenyl-4-(4-phenylmethoxybutyl)-6,10-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 132558692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).