2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one

C25H36O4S — CID 11112862

IUPAC2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCCCCC[C@@H]1OC(C)(C)O[C@H]1CC(Sc1ccccc1)C1=C(O)CCCC1=O
InChIInChI=1S/C25H36O4S/c1-4-5-6-10-16-21-22(29-25(2,3)28-21)17-23(30-18-12-8-7-9-13-18)24-19(26)14-11-15-20(24)27/h7-9,12-13,21-23,26H,4-6,10-11,14-17H2,1-3H3/t21-,22-,23?/m0/s1
InChIKeyRMXLVBJUFKDOGD-OJSMNCEXSA-N
MW432.63 g/mol
LogP6.59
Rot. Bonds10

About 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one

2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 11112862) has the molecular formula C25H36O4S and a molecular weight of 432.63 g/mol. Its IUPAC name is 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID11112862
Molecular FormulaC25H36O4S
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Name2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCCCCC[C@@H]1OC(C)(C)O[C@H]1CC(Sc1ccccc1)C1=C(O)CCCC1=O
InChIInChI=1S/C25H36O4S/c1-4-5-6-10-16-21-22(29-25(2,3)28-21)17-23(30-18-12-8-7-9-13-18)24-19(26)14-11-15-20(24)27/h7-9,12-13,21-23,26H,4-6,10-11,14-17H2,1-3H3/t21-,22-,23?/m0/s1
InChIKeyRMXLVBJUFKDOGD-OJSMNCEXSA-N
XLogP6.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one with MolForge

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Related Compounds

(2S)-2-[(1S)-1-hydroxyheptyl]-4-phenylsulfanyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 11111563
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylsulfanylmethyl]cyclohex-2-en-1-one
CID 11723424

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one (CID 11112862) is 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one is CCCCCC[C@@H]1OC(C)(C)O[C@H]1CC(Sc1ccccc1)C1=C(O)CCCC1=O.
What is the InChIKey of 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is RMXLVBJUFKDOGD-OJSMNCEXSA-N. The full InChI is InChI=1S/C25H36O4S/c1-4-5-6-10-16-21-22(29-25(2,3)28-21)17-23(30-18-12-8-7-9-13-18)24-19(26)14-11-15-20(24)27/h7-9,12-13,21-23,26H,4-6,10-11,14-17H2,1-3H3/t21-,22-,23?/m0/s1.
What are the key properties of 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 432.63 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S,5S)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 11112862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).