[(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate

C19H24O5S — CID 10992135

IUPAC[(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
SMILESC=CC[C@H]1C(=O)O[C@]2(C)CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C19H24O5S/c1-4-5-16-17-12-14(10-11-19(17,3)23-18(16)20)24-25(21,22)15-8-6-13(2)7-9-15/h4,6-9,14,16-17H,1,5,10-12H2,2-3H3/t14-,16-,17-,19-/m1/s1
InChIKeyJILDLHOXQYYKPH-KLICCBINSA-N
MW364.46 g/mol
LogP3.38
Rot. Bonds5

About [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate

[(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate (PubChem CID 10992135) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
PubChem CID10992135
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name[(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
SMILESC=CC[C@H]1C(=O)O[C@]2(C)CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]12
InChIInChI=1S/C19H24O5S/c1-4-5-16-17-12-14(10-11-19(17,3)23-18(16)20)24-25(21,22)15-8-6-13(2)7-9-15/h4,6-9,14,16-17H,1,5,10-12H2,2-3H3/t14-,16-,17-,19-/m1/s1
InChIKeyJILDLHOXQYYKPH-KLICCBINSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

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CID 10785003
4-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)butyl 4-methylbenzenesulfonate
CID 156025598
cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 162411529
Dimethyl 5-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 296842
[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
CID 10914715
methyl (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 11474172
[(2S,3S)-5-oxo-3-pentyloxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 11782780
Methyl 4-(tosyloxy)cyclohexanecarboxylate
CID 12084919
(5-Ethyl-4-oxo-6-oxabicyclo[3.2.1]octan-2-yl)methyl 4-methylbenzenesulfonate
CID 19804839
5-[[3-[(4-Methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 20261760
5-[[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 53764861

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate (CID 10992135) is [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate is C=CC[C@H]1C(=O)O[C@]2(C)CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]12.
What is the InChIKey of [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate?
The InChIKey is JILDLHOXQYYKPH-KLICCBINSA-N. The full InChI is InChI=1S/C19H24O5S/c1-4-5-16-17-12-14(10-11-19(17,3)23-18(16)20)24-25(21,22)15-8-6-13(2)7-9-15/h4,6-9,14,16-17H,1,5,10-12H2,2-3H3/t14-,16-,17-,19-/m1/s1.
What are the key properties of [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate?
[(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate has a molecular weight of 364.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5R,7aR)-7a-methyl-2-oxo-3-prop-2-enyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10992135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).