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

C20H28O3 — CID 132558690

IUPAC(4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one
SMILESCC1(C)COC2(CC(=O)C[C@@H]2CCCCc2ccccc2)OC1
InChIInChI=1S/C20H28O3/c1-19(2)14-22-20(23-15-19)13-18(21)12-17(20)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3/t17-/m0/s1
InChIKeyKVESOXNVTSEMCR-KRWDZBQOSA-N
MW316.44 g/mol
LogP4.15
Rot. Bonds5

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

(4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one (PubChem CID 132558690) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one
PubChem CID132558690
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one
SMILESCC1(C)COC2(CC(=O)C[C@@H]2CCCCc2ccccc2)OC1
InChIInChI=1S/C20H28O3/c1-19(2)14-22-20(23-15-19)13-18(21)12-17(20)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3/t17-/m0/s1
InChIKeyKVESOXNVTSEMCR-KRWDZBQOSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.15
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-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one (CID 132558690) is (4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one is CC1(C)COC2(CC(=O)C[C@@H]2CCCCc2ccccc2)OC1.
What is the InChIKey of (4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one?
The InChIKey is KVESOXNVTSEMCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28O3/c1-19(2)14-22-20(23-15-19)13-18(21)12-17(20)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one?
(4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8,8-dimethyl-4-(4-phenylbutyl)-6,10-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 132558690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).