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

C17H22O5S — CID 10914715

IUPAC[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)OC(=O)[C@H](C)[C@H]3C2)cc1
InChIInChI=1S/C17H22O5S/c1-11-4-6-14(7-5-11)23(19,20)22-13-8-9-17(3)15(10-13)12(2)16(18)21-17/h4-7,12-13,15H,8-10H2,1-3H3/t12-,13-,15-,17-/m1/s1
InChIKeyRKWNZFROOAVUCH-GKLJAUDBSA-N
MW338.43 g/mol
LogP2.82
Rot. Bonds3

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

[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate (PubChem CID 10914715) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
PubChem CID10914715
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)OC(=O)[C@H](C)[C@H]3C2)cc1
InChIInChI=1S/C17H22O5S/c1-11-4-6-14(7-5-11)23(19,20)22-13-8-9-17(3)15(10-13)12(2)16(18)21-17/h4-7,12-13,15H,8-10H2,1-3H3/t12-,13-,15-,17-/m1/s1
InChIKeyRKWNZFROOAVUCH-GKLJAUDBSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
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
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
tert-butyl (3R)-3-benzyl-4-(4-methylphenyl)sulfonyloxybutanoate
CID 58234340

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate (CID 10914715) is [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)OC(=O)[C@H](C)[C@H]3C2)cc1.
What is the InChIKey of [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate?
The InChIKey is RKWNZFROOAVUCH-GKLJAUDBSA-N. The full InChI is InChI=1S/C17H22O5S/c1-11-4-6-14(7-5-11)23(19,20)22-13-8-9-17(3)15(10-13)12(2)16(18)21-17/h4-7,12-13,15H,8-10H2,1-3H3/t12-,13-,15-,17-/m1/s1.
What are the key properties of [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate?
[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate has a molecular weight of 338.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10914715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).