[(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate

C22H30O4S — CID 11269313

IUPAC[(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate
SMILESC=C(C)[C@H]1CC(=O)[C@@](C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H]2CC[C@H](C)[C@H]12
InChIInChI=1S/C22H30O4S/c1-14(2)18-12-20(23)22(5,19-11-8-16(4)21(18)19)13-26-27(24,25)17-9-6-15(3)7-10-17/h6-7,9-10,16,18-19,21H,1,8,11-13H2,2-5H3/t16-,18+,19+,21+,22-/m0/s1
InChIKeyXZUXJHOKMVNTBF-ZNSCVOQBSA-N
MW390.55 g/mol
LogP4.53
Rot. Bonds5

About [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate

[(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11269313) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID11269313
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name[(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate
SMILESC=C(C)[C@H]1CC(=O)[C@@](C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H]2CC[C@H](C)[C@H]12
InChIInChI=1S/C22H30O4S/c1-14(2)18-12-20(23)22(5,19-11-8-16(4)21(18)19)13-26-27(24,25)17-9-6-15(3)7-10-17/h6-7,9-10,16,18-19,21H,1,8,11-13H2,2-5H3/t16-,18+,19+,21+,22-/m0/s1
InChIKeyXZUXJHOKMVNTBF-ZNSCVOQBSA-N
XLogP4.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate (CID 11269313) is [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate is C=C(C)[C@H]1CC(=O)[C@@](C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H]2CC[C@H](C)[C@H]12.
What is the InChIKey of [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XZUXJHOKMVNTBF-ZNSCVOQBSA-N. The full InChI is InChI=1S/C22H30O4S/c1-14(2)18-12-20(23)22(5,19-11-8-16(4)21(18)19)13-26-27(24,25)17-9-6-15(3)7-10-17/h6-7,9-10,16,18-19,21H,1,8,11-13H2,2-5H3/t16-,18+,19+,21+,22-/m0/s1.
What are the key properties of [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate?
[(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 390.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4R,7S,7aR)-1,4-dimethyl-5-oxo-7-prop-1-en-2-yl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11269313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).