methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate

C28H36O6S — CID 121448225

IUPACmethyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(C(=O)OC)CCCC(C)(C)C1C[C@H]3OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H36O6S/c1-18-20-11-14-28(24(18)29)22(15-20)27(25(30)33-4)13-8-12-26(2,3)21(27)16-23(28)34-35(31,32)17-19-9-6-5-7-10-19/h5-7,9-10,20-23H,1,8,11-17H2,2-4H3/t20-,21?,22?,23+,27?,28+/m0/s1
InChIKeyPKPBKDFLRVLJMC-JPUAYFPISA-N
MW500.66 g/mol
LogP4.83
Rot. Bonds5

About methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate

methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate (PubChem CID 121448225) has the molecular formula C28H36O6S and a molecular weight of 500.66 g/mol. Its IUPAC name is methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
PubChem CID121448225
Molecular FormulaC28H36O6S
Molecular Weight500.66 g/mol
Exact Mass500.22
IUPAC Namemethyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(C(=O)OC)CCCC(C)(C)C1C[C@H]3OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H36O6S/c1-18-20-11-14-28(24(18)29)22(15-20)27(25(30)33-4)13-8-12-26(2,3)21(27)16-23(28)34-35(31,32)17-19-9-6-5-7-10-19/h5-7,9-10,20-23H,1,8,11-17H2,2-4H3/t20-,21?,22?,23+,27?,28+/m0/s1
InChIKeyPKPBKDFLRVLJMC-JPUAYFPISA-N
XLogP4.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
The IUPAC name of methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate (CID 121448225) is methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
The canonical SMILES for methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate is C=C1C(=O)[C@]23CC[C@H]1CC2C1(C(=O)OC)CCCC(C)(C)C1C[C@H]3OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
The InChIKey is PKPBKDFLRVLJMC-JPUAYFPISA-N. The full InChI is InChI=1S/C28H36O6S/c1-18-20-11-14-28(24(18)29)22(15-20)27(25(30)33-4)13-8-12-26(2,3)21(27)16-23(28)34-35(31,32)17-19-9-6-5-7-10-19/h5-7,9-10,20-23H,1,8,11-17H2,2-4H3/t20-,21?,22?,23+,27?,28+/m0/s1.
What are the key properties of methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate has a molecular weight of 500.66 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,12S)-2-benzylsulfonyloxy-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate is sourced from PubChem (CID 121448225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).