methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate

C25H35NO4S — CID 57008579

IUPACmethyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H35NO4S/c1-25(2)20-17-22(25)21(13-9-4-5-10-14-24(27)30-3)23(18-20)26-31(28,29)16-15-19-11-7-6-8-12-19/h4,6-9,11-12,20,22,26H,5,10,13-18H2,1-3H3/t20-,22+/m1/s1
InChIKeyRAAAKOVGAPQYIA-IRLDBZIGSA-N
MW445.63 g/mol
LogP4.76
Rot. Bonds11

About methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate

methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate (PubChem CID 57008579) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate
PubChem CID57008579
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Namemethyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H35NO4S/c1-25(2)20-17-22(25)21(13-9-4-5-10-14-24(27)30-3)23(18-20)26-31(28,29)16-15-19-11-7-6-8-12-19/h4,6-9,11-12,20,22,26H,5,10,13-18H2,1-3H3/t20-,22+/m1/s1
InChIKeyRAAAKOVGAPQYIA-IRLDBZIGSA-N
XLogP4.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate (CID 57008579) is methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate is COC(=O)CCCC=CCC1=C(NS(=O)(=O)CCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate?
The InChIKey is RAAAKOVGAPQYIA-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-25(2)20-17-22(25)21(13-9-4-5-10-14-24(27)30-3)23(18-20)26-31(28,29)16-15-19-11-7-6-8-12-19/h4,6-9,11-12,20,22,26H,5,10,13-18H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate?
methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate has a molecular weight of 445.63 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,5R)-6,6-dimethyl-3-(2-phenylethylsulfonylamino)-2-bicyclo[3.1.1]hept-2-enyl]hept-5-enoate is sourced from PubChem (CID 57008579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).