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

C26H32O3 — CID 132558694

IUPAC(4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
SMILESCCCCCC[C@H]1CC(=O)CC12OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C26H32O3/c1-2-3-4-7-16-23-17-24(27)18-26(23)28-19-25(20-29-26,21-12-8-5-9-13-21)22-14-10-6-11-15-22/h5-6,8-15,23H,2-4,7,16-20H2,1H3/t23-/m0/s1
InChIKeyUCTGNKGFTLGESJ-QHCPKHFHSA-N
MW392.54 g/mol
LogP5.67
Rot. Bonds7

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

(4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one (PubChem CID 132558694) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
PubChem CID132558694
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name(4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
SMILESCCCCCC[C@H]1CC(=O)CC12OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C26H32O3/c1-2-3-4-7-16-23-17-24(27)18-26(23)28-19-25(20-29-26,21-12-8-5-9-13-21)22-14-10-6-11-15-22/h5-6,8-15,23H,2-4,7,16-20H2,1H3/t23-/m0/s1
InChIKeyUCTGNKGFTLGESJ-QHCPKHFHSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.67
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)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one (CID 132558694) is (4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one is CCCCCC[C@H]1CC(=O)CC12OCC(c1ccccc1)(c1ccccc1)CO2.
What is the InChIKey of (4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The InChIKey is UCTGNKGFTLGESJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32O3/c1-2-3-4-7-16-23-17-24(27)18-26(23)28-19-25(20-29-26,21-12-8-5-9-13-21)22-14-10-6-11-15-22/h5-6,8-15,23H,2-4,7,16-20H2,1H3/t23-/m0/s1.
What are the key properties of (4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
(4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one has a molecular weight of 392.54 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hexyl-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 132558694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).