1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate

C34H49NO7S — CID 10941122

IUPAC1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate
SMILESCOC(=O)/C(=C\c1ccc(OC)cc1)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C34H49NO7S/c1-33(2)25-19-20-34(33,23-43(38,39)35(26-11-7-5-8-12-26)27-13-9-6-10-14-27)30(22-25)42-32(37)29(31(36)41-4)21-24-15-17-28(40-3)18-16-24/h15-18,21,25-27,30H,5-14,19-20,22-23H2,1-4H3/b29-21+/t25-,30-,34-/m0/s1
InChIKeyPLAITRWQYWCTMB-VEWJHICBSA-N
MW615.83 g/mol
LogP6.29
Rot. Bonds10

About 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate

1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate (PubChem CID 10941122) has the molecular formula C34H49NO7S and a molecular weight of 615.83 g/mol. Its IUPAC name is 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Name1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate
PubChem CID10941122
Molecular FormulaC34H49NO7S
Molecular Weight615.83 g/mol
Exact Mass615.32
IUPAC Name1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate
SMILESCOC(=O)/C(=C\c1ccc(OC)cc1)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C34H49NO7S/c1-33(2)25-19-20-34(33,23-43(38,39)35(26-11-7-5-8-12-26)27-13-9-6-10-14-27)30(22-25)42-32(37)29(31(36)41-4)21-24-15-17-28(40-3)18-16-24/h15-18,21,25-27,30H,5-14,19-20,22-23H2,1-4H3/b29-21+/t25-,30-,34-/m0/s1
InChIKeyPLAITRWQYWCTMB-VEWJHICBSA-N
XLogP6.29
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The IUPAC name of 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate (CID 10941122) is 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The canonical SMILES for 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate is COC(=O)/C(=C\c1ccc(OC)cc1)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C.
What is the InChIKey of 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The InChIKey is PLAITRWQYWCTMB-VEWJHICBSA-N. The full InChI is InChI=1S/C34H49NO7S/c1-33(2)25-19-20-34(33,23-43(38,39)35(26-11-7-5-8-12-26)27-13-9-6-10-14-27)30(22-25)42-32(37)29(31(36)41-4)21-24-15-17-28(40-3)18-16-24/h15-18,21,25-27,30H,5-14,19-20,22-23H2,1-4H3/b29-21+/t25-,30-,34-/m0/s1.
What are the key properties of 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate?
1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate has a molecular weight of 615.83 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-O-methyl (2E)-2-[(4-methoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 10941122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).