methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate

C17H18O5S — CID 11110416

IUPACmethyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)O[C@@H]2CC=C(S(=O)(=O)c3ccccc3)C[C@H]12
InChIInChI=1S/C17H18O5S/c1-11-16(17(18)21-2)14-10-13(8-9-15(14)22-11)23(19,20)12-6-4-3-5-7-12/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyWUTICISCTRWGJF-LSDHHAIUSA-N
MW334.39 g/mol
LogP2.60
Rot. Bonds3

About methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate

methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate (PubChem CID 11110416) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate
PubChem CID11110416
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Namemethyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)O[C@@H]2CC=C(S(=O)(=O)c3ccccc3)C[C@H]12
InChIInChI=1S/C17H18O5S/c1-11-16(17(18)21-2)14-10-13(8-9-15(14)22-11)23(19,20)12-6-4-3-5-7-12/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyWUTICISCTRWGJF-LSDHHAIUSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

Methyl trans-5-(benzenesulfonyl)-2-methyl-4-phenyl-4,5-dihydrofuran-3-carboxylate
CID 129752514
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886532
ethyl (2R,3S)-2-(benzenesulfonyl)-5-methyl-3-phenyl-2,3-dihydrofuran-4-carboxylate
CID 134920801
(2S)-2-[(2S)-5-(benzenesulfonyl)-4-oxopentan-2-yl]-2H-furan-5-one
CID 135013584
2,6,10-Tetradecatrienedioic acid, 3,7,11-trimethyl-13-(2-methyl-1-propenyl)-13-(phenylsulfonyl)-, dimethyl ester, (E,E,E)-
CID 5369991
methyl (3E,7E)-2-[(E)-4-acetyloxy-2-methylbut-2-enyl]-2-(benzenesulfonyl)-4,8,12-trimethyltrideca-3,7,11-trienoate
CID 11763173
methyl (E)-3-[(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-2-oxo-5-propyloxolan-3-yl]prop-2-enoate
CID 15194819
dimethyl (2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-(2-methylprop-1-enyl)deca-2,6-dienedioate
CID 177467731
Ethyl 3-(benzenesulfonyl)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 58669205
(2R)-2-[(4-methylphenyl)sulfonylmethyl]-4-(2-methylpropyl)-2H-furan-5-one
CID 69477709
4-cyclohexa-1,3-dien-1-yl-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 71067035
4-cyclohexa-2,4-dien-1-yl-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 71129862

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate (CID 11110416) is methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate is COC(=O)C1=C(C)O[C@@H]2CC=C(S(=O)(=O)c3ccccc3)C[C@H]12.
What is the InChIKey of methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate?
The InChIKey is WUTICISCTRWGJF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H18O5S/c1-11-16(17(18)21-2)14-10-13(8-9-15(14)22-11)23(19,20)12-6-4-3-5-7-12/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate?
methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-5-(benzenesulfonyl)-2-methyl-3a,4,7,7a-tetrahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 11110416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).