dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate

C30H36O9S — CID 10507317

IUPACdimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate
SMILESC=C1C[C@]23C[C@@]1(OC(C)=O)CCC2C1=CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@](C)(C(=O)OC)C1[C@@H]3C(=O)OC
InChIInChI=1S/C30H36O9S/c1-17-7-9-20(10-8-17)40(34,35)39-23-12-11-21-22-13-14-30(38-19(3)31)16-29(22,15-18(30)2)25(26(32)36-5)24(21)28(23,4)27(33)37-6/h7-11,22-25H,2,12-16H2,1,3-6H3/t22?,23-,24?,25-,28-,29+,30+/m1/s1
InChIKeyDEWOBMHIBSVMIO-NKCFNEPKSA-N
MW572.68 g/mol
LogP4.05
Rot. Bonds6

About dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate

dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate (PubChem CID 10507317) has the molecular formula C30H36O9S and a molecular weight of 572.68 g/mol. Its IUPAC name is dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate
PubChem CID10507317
Molecular FormulaC30H36O9S
Molecular Weight572.68 g/mol
Exact Mass572.21
IUPAC Namedimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate
SMILESC=C1C[C@]23C[C@@]1(OC(C)=O)CCC2C1=CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@](C)(C(=O)OC)C1[C@@H]3C(=O)OC
InChIInChI=1S/C30H36O9S/c1-17-7-9-20(10-8-17)40(34,35)39-23-12-11-21-22-13-14-30(38-19(3)31)16-29(22,15-18(30)2)25(26(32)36-5)24(21)28(23,4)27(33)37-6/h7-11,22-25H,2,12-16H2,1,3-6H3/t22?,23-,24?,25-,28-,29+,30+/m1/s1
InChIKeyDEWOBMHIBSVMIO-NKCFNEPKSA-N
XLogP4.05
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate (CID 10507317) is dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate is C=C1C[C@]23C[C@@]1(OC(C)=O)CCC2C1=CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@](C)(C(=O)OC)C1[C@@H]3C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate?
The InChIKey is DEWOBMHIBSVMIO-NKCFNEPKSA-N. The full InChI is InChI=1S/C30H36O9S/c1-17-7-9-20(10-8-17)40(34,35)39-23-12-11-21-22-13-14-30(38-19(3)31)16-29(22,15-18(30)2)25(26(32)36-5)24(21)28(23,4)27(33)37-6/h7-11,22-25H,2,12-16H2,1,3-6H3/t22?,23-,24?,25-,28-,29+,30+/m1/s1.
What are the key properties of dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate?
dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate has a molecular weight of 572.68 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4S,5R,12S)-12-acetyloxy-4-methyl-13-methylidene-5-(4-methylphenyl)sulfonyloxytetracyclo[10.2.1.01,9.03,8]pentadec-7-ene-2,4-dicarboxylate is sourced from PubChem (CID 10507317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).