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

C27H34O6S — CID 121448234

IUPACmethyl (1R,2R,12S)-2-(benzenesulfonyloxy)-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)c1ccccc1
InChIInChI=1S/C27H34O6S/c1-17-18-11-14-27(23(17)28)21(15-18)26(24(29)32-4)13-8-12-25(2,3)20(26)16-22(27)33-34(30,31)19-9-6-5-7-10-19/h5-7,9-10,18,20-22H,1,8,11-16H2,2-4H3/t18-,20?,21?,22+,26?,27+/m0/s1
InChIKeySZUNJQBPXCBMFD-NMPGKKNJSA-N
MW486.63 g/mol
LogP4.69
Rot. Bonds4

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

methyl (1R,2R,12S)-2-(benzenesulfonyloxy)-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate (PubChem CID 121448234) has the molecular formula C27H34O6S and a molecular weight of 486.63 g/mol. Its IUPAC name is methyl (1R,2R,12S)-2-(benzenesulfonyloxy)-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-(benzenesulfonyloxy)-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
PubChem CID121448234
Molecular FormulaC27H34O6S
Molecular Weight486.63 g/mol
Exact Mass486.21
IUPAC Namemethyl (1R,2R,12S)-2-(benzenesulfonyloxy)-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)c1ccccc1
InChIInChI=1S/C27H34O6S/c1-17-18-11-14-27(23(17)28)21(15-18)26(24(29)32-4)13-8-12-25(2,3)20(26)16-22(27)33-34(30,31)19-9-6-5-7-10-19/h5-7,9-10,18,20-22H,1,8,11-16H2,2-4H3/t18-,20?,21?,22+,26?,27+/m0/s1
InChIKeySZUNJQBPXCBMFD-NMPGKKNJSA-N
XLogP4.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.69
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-(benzenesulfonyloxy)-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-(benzenesulfonyloxy)-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-(benzenesulfonyloxy)-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate (CID 121448234) is methyl (1R,2R,12S)-2-(benzenesulfonyloxy)-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-(benzenesulfonyloxy)-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-(benzenesulfonyloxy)-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)c1ccccc1.
What is the InChIKey of methyl (1R,2R,12S)-2-(benzenesulfonyloxy)-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
The InChIKey is SZUNJQBPXCBMFD-NMPGKKNJSA-N. The full InChI is InChI=1S/C27H34O6S/c1-17-18-11-14-27(23(17)28)21(15-18)26(24(29)32-4)13-8-12-25(2,3)20(26)16-22(27)33-34(30,31)19-9-6-5-7-10-19/h5-7,9-10,18,20-22H,1,8,11-16H2,2-4H3/t18-,20?,21?,22+,26?,27+/m0/s1.
What are the key properties of methyl (1R,2R,12S)-2-(benzenesulfonyloxy)-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate?
methyl (1R,2R,12S)-2-(benzenesulfonyloxy)-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 4.69, 4 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-(benzenesulfonyloxy)-5,5-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate is sourced from PubChem (CID 121448234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).