ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate

C25H34O7S — CID 139055778

IUPACditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate
SMILESC=C1C[C@@H](S(=O)(=O)c2ccccc2)C(=O)CCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H34O7S/c1-17-15-20(33(29,30)18-11-9-8-10-12-18)19(26)13-14-25(16-17,21(27)31-23(2,3)4)22(28)32-24(5,6)7/h8-12,20H,1,13-16H2,2-7H3/t20-/m1/s1
InChIKeyVAOSEFJVWBMDJA-HXUWFJFHSA-N
MW478.61 g/mol
LogP4.20
Rot. Bonds4

About ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate

ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate (PubChem CID 139055778) has the molecular formula C25H34O7S and a molecular weight of 478.61 g/mol. Its IUPAC name is ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate
PubChem CID139055778
Molecular FormulaC25H34O7S
Molecular Weight478.61 g/mol
Exact Mass478.20
IUPAC Nameditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate
SMILESC=C1C[C@@H](S(=O)(=O)c2ccccc2)C(=O)CCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H34O7S/c1-17-15-20(33(29,30)18-11-9-8-10-12-18)19(26)13-14-25(16-17,21(27)31-23(2,3)4)22(28)32-24(5,6)7/h8-12,20H,1,13-16H2,2-7H3/t20-/m1/s1
InChIKeyVAOSEFJVWBMDJA-HXUWFJFHSA-N
XLogP4.20
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192
diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate
CID 102080365
Dimethyl 4-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 135016675
Tert-butyl 2-[1-[6-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]sulfonylheptyl]cyclohexyl]acetate
CID 158645672
Tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
CID 12006718
Ethyl 7-(benzenesulfonyl)-7-(2,6,6-trimethylcyclohexen-1-yl)heptanoate
CID 54489008
Ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
CID 56650579
2-(4-ethanesulfonylbenzyl)-3-oxopentanoic Acid Methyl Ester
CID 68782631
1-[4-(Benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclohexane-1-carboxylic acid
CID 70420565
[2-[[3-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-[2-(4-methylphenyl)sulfonylethoxy]-3-oxopropyl] 7-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-6-(hydroxymethyl)-2,6-dimethyl-5-oxoheptanoate
CID 121382432
Diethyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
CID 141352325
ethyl 1-[2-(benzenesulfonyl)(113C)ethyl]-2-oxocyclopentane-1-carboxylate
CID 10336438

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate?
The IUPAC name of ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate (CID 139055778) is ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate.
What is the SMILES notation for ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate?
The canonical SMILES for ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate is C=C1C[C@@H](S(=O)(=O)c2ccccc2)C(=O)CCC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate?
The InChIKey is VAOSEFJVWBMDJA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34O7S/c1-17-15-20(33(29,30)18-11-9-8-10-12-18)19(26)13-14-25(16-17,21(27)31-23(2,3)4)22(28)32-24(5,6)7/h8-12,20H,1,13-16H2,2-7H3/t20-/m1/s1.
What are the key properties of ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate?
ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate has a molecular weight of 478.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5R)-5-(benzenesulfonyl)-3-methylidene-6-oxocyclooctane-1,1-dicarboxylate is sourced from PubChem (CID 139055778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).