[(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate

C25H38O5S — CID 11026748

IUPAC[(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate
SMILESCC[C@](C)([C@@H](CC/C(C)=C/CCC1(C)OCCO1)OC(C)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C25H38O5S/c1-7-24(5,31(27)22-13-10-20(3)11-14-22)23(30-21(4)26)15-12-19(2)9-8-16-25(6)28-17-18-29-25/h9-11,13-14,23H,7-8,12,15-18H2,1-6H3/b19-9+/t23-,24-,31+/m1/s1
InChIKeyLBKLPWFUZNRLEQ-RDVUYEESSA-N
MW450.64 g/mol
LogP5.47
Rot. Bonds11

About [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate

[(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate (PubChem CID 11026748) has the molecular formula C25H38O5S and a molecular weight of 450.64 g/mol. Its IUPAC name is [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate.

Molecular Properties

Compound Name[(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate
PubChem CID11026748
Molecular FormulaC25H38O5S
Molecular Weight450.64 g/mol
Exact Mass450.24
IUPAC Name[(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate
SMILESCC[C@](C)([C@@H](CC/C(C)=C/CCC1(C)OCCO1)OC(C)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C25H38O5S/c1-7-24(5,31(27)22-13-10-20(3)11-14-22)23(30-21(4)26)15-12-19(2)9-8-16-25(6)28-17-18-29-25/h9-11,13-14,23H,7-8,12,15-18H2,1-6H3/b19-9+/t23-,24-,31+/m1/s1
InChIKeyLBKLPWFUZNRLEQ-RDVUYEESSA-N
XLogP5.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate?
The IUPAC name of [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate (CID 11026748) is [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate.
What is the SMILES notation for [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate?
The canonical SMILES for [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate is CC[C@](C)([C@@H](CC/C(C)=C/CCC1(C)OCCO1)OC(C)=O)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate?
The InChIKey is LBKLPWFUZNRLEQ-RDVUYEESSA-N. The full InChI is InChI=1S/C25H38O5S/c1-7-24(5,31(27)22-13-10-20(3)11-14-22)23(30-21(4)26)15-12-19(2)9-8-16-25(6)28-17-18-29-25/h9-11,13-14,23H,7-8,12,15-18H2,1-6H3/b19-9+/t23-,24-,31+/m1/s1.
What are the key properties of [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate?
[(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate has a molecular weight of 450.64 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)-3-[(S)-(4-methylphenyl)sulfinyl]dec-7-en-4-yl] acetate is sourced from PubChem (CID 11026748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).