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

C26H31ClO3 — CID 132558695

IUPAC(4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
SMILESO=C1C[C@H](CCCCCCCl)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C26H31ClO3/c27-16-10-2-1-5-15-23-17-24(28)18-26(23)29-19-25(20-30-26,21-11-6-3-7-12-21)22-13-8-4-9-14-22/h3-4,6-9,11-14,23H,1-2,5,10,15-20H2/t23-/m0/s1
InChIKeyGNSSEOAUSLTSEN-QHCPKHFHSA-N
MW426.98 g/mol
LogP5.88
Rot. Bonds8

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

(4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one (PubChem CID 132558695) has the molecular formula C26H31ClO3 and a molecular weight of 426.98 g/mol. Its IUPAC name is (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
PubChem CID132558695
Molecular FormulaC26H31ClO3
Molecular Weight426.98 g/mol
Exact Mass426.20
IUPAC Name(4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one
SMILESO=C1C[C@H](CCCCCCCl)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2
InChIInChI=1S/C26H31ClO3/c27-16-10-2-1-5-15-23-17-24(28)18-26(23)29-19-25(20-30-26,21-11-6-3-7-12-21)22-13-8-4-9-14-22/h3-4,6-9,11-14,23H,1-2,5,10,15-20H2/t23-/m0/s1
InChIKeyGNSSEOAUSLTSEN-QHCPKHFHSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.98
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one (CID 132558695) is (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one is O=C1C[C@H](CCCCCCCl)C2(C1)OCC(c1ccccc1)(c1ccccc1)CO2.
What is the InChIKey of (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
The InChIKey is GNSSEOAUSLTSEN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31ClO3/c27-16-10-2-1-5-15-23-17-24(28)18-26(23)29-19-25(20-30-26,21-11-6-3-7-12-21)22-13-8-4-9-14-22/h3-4,6-9,11-14,23H,1-2,5,10,15-20H2/t23-/m0/s1.
What are the key properties of (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one?
(4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one has a molecular weight of 426.98 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-chlorohexyl)-8,8-diphenyl-6,10-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 132558695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).