methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C28H42O6S — CID 22298058

IUPACmethyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C(CCC(=O)C(C)C)C(COS(=O)(=O)c3ccc(C)cc3)CCC12
InChIInChI=1S/C28H42O6S/c1-19(2)24(29)14-13-23-21(18-34-35(31,32)22-11-8-20(3)9-12-22)10-15-25-27(23,4)16-7-17-28(25,5)26(30)33-6/h8-9,11-12,19,21,23,25H,7,10,13-18H2,1-6H3
InChIKeyQLLPGVUNBJQUDO-UHFFFAOYSA-N
MW506.71 g/mol
LogP5.72
Rot. Bonds9

About methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 22298058) has the molecular formula C28H42O6S and a molecular weight of 506.71 g/mol. Its IUPAC name is methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID22298058
Molecular FormulaC28H42O6S
Molecular Weight506.71 g/mol
Exact Mass506.27
IUPAC Namemethyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1(C)CCCC2(C)C(CCC(=O)C(C)C)C(COS(=O)(=O)c3ccc(C)cc3)CCC12
InChIInChI=1S/C28H42O6S/c1-19(2)24(29)14-13-23-21(18-34-35(31,32)22-11-8-20(3)9-12-22)10-15-25-27(23,4)16-7-17-28(25,5)26(30)33-6/h8-9,11-12,19,21,23,25H,7,10,13-18H2,1-6H3
InChIKeyQLLPGVUNBJQUDO-UHFFFAOYSA-N
XLogP5.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 22298058) is methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)C1(C)CCCC2(C)C(CCC(=O)C(C)C)C(COS(=O)(=O)c3ccc(C)cc3)CCC12.
What is the InChIKey of methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is QLLPGVUNBJQUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6S/c1-19(2)24(29)14-13-23-21(18-34-35(31,32)22-11-8-20(3)9-12-22)10-15-25-27(23,4)16-7-17-28(25,5)26(30)33-6/h8-9,11-12,19,21,23,25H,7,10,13-18H2,1-6H3.
What are the key properties of methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 506.71 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4a-dimethyl-5-(4-methyl-3-oxopentyl)-6-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 22298058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).