1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate

C21H26O6S — CID 102216507

IUPAC1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate
SMILESCOC(=O)C(C(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O6S/c1-13-5-9-16(10-6-13)28(24,25)18(19(22)26-4)20(23)27-12-14-7-8-15-11-17(14)21(15,2)3/h5-7,9-10,15,17-18H,8,11-12H2,1-4H3/t15-,17-,18?/m0/s1
InChIKeyVRSIRIGTUKZJKO-LUIZSJORSA-N
MW406.50 g/mol
LogP2.85
Rot. Bonds6

About 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate

1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate (PubChem CID 102216507) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate.

Molecular Properties

Compound Name1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate
PubChem CID102216507
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate
SMILESCOC(=O)C(C(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O6S/c1-13-5-9-16(10-6-13)28(24,25)18(19(22)26-4)20(23)27-12-14-7-8-15-11-17(14)21(15,2)3/h5-7,9-10,15,17-18H,8,11-12H2,1-4H3/t15-,17-,18?/m0/s1
InChIKeyVRSIRIGTUKZJKO-LUIZSJORSA-N
XLogP2.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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[3,7-Dimethyl-9-(4-methylphenyl)sulfonyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,7-trienyl] acetate
CID 53958954
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CID 54229412
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Frequently Asked Questions

What is the IUPAC name of 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate?
The IUPAC name of 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate (CID 102216507) is 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate.
What is the SMILES notation for 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate?
The canonical SMILES for 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate is COC(=O)C(C(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate?
The InChIKey is VRSIRIGTUKZJKO-LUIZSJORSA-N. The full InChI is InChI=1S/C21H26O6S/c1-13-5-9-16(10-6-13)28(24,25)18(19(22)26-4)20(23)27-12-14-7-8-15-11-17(14)21(15,2)3/h5-7,9-10,15,17-18H,8,11-12H2,1-4H3/t15-,17-,18?/m0/s1.
What are the key properties of 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate?
1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate has a molecular weight of 406.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl] 3-O-methyl 2-(4-methylphenyl)sulfonylpropanedioate is sourced from PubChem (CID 102216507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).