[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate

C35H51NO6S — CID 11814124

IUPAC[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate
SMILESC=CC[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C35H51NO6S/c1-4-11-26(20-25-16-17-30-31(21-25)41-24-40-30)33(37)42-32-22-27-18-19-35(32,34(27,2)3)23-43(38,39)36(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h4,16-17,21,26-29,32H,1,5-15,18-20,22-24H2,2-3H3/t26-,27-,32-,35-/m0/s1
InChIKeyVKIWPNCPRZMTOR-HAZOBESTSA-N
MW613.86 g/mol
LogP7.19
Rot. Bonds11

About [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate

[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate (PubChem CID 11814124) has the molecular formula C35H51NO6S and a molecular weight of 613.86 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate
PubChem CID11814124
Molecular FormulaC35H51NO6S
Molecular Weight613.86 g/mol
Exact Mass613.34
IUPAC Name[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate
SMILESC=CC[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C2(C)C
InChIInChI=1S/C35H51NO6S/c1-4-11-26(20-25-16-17-30-31(21-25)41-24-40-30)33(37)42-32-22-27-18-19-35(32,34(27,2)3)23-43(38,39)36(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h4,16-17,21,26-29,32H,1,5-15,18-20,22-24H2,2-3H3/t26-,27-,32-,35-/m0/s1
InChIKeyVKIWPNCPRZMTOR-HAZOBESTSA-N
XLogP7.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.86
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate with MolForge

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Related Compounds

1-(((3-(Benzo[d][1,3]dioxol-5-yl)pyrrolidin-1-yl)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91630789
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
1-(((7-(Benzo[d][1,3]dioxol-5-yl)-1,4-thiazepan-4-yl)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90631049
(1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100720030
tert-butyl (2R)-3-(1,3-benzodioxol-5-yl)-2-[[(1S,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
CID 101109519
1-[(1'S,2S,4R,4'R)-4-[(2E,4E)-7-[(4-methoxyphenyl)methoxy]-4-methylhepta-2,4-dienyl]-4,7',7'-trimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 101907842
(1S,4S)-1-[[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124859244

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate?
The IUPAC name of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate (CID 11814124) is [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate.
What is the SMILES notation for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate?
The canonical SMILES for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate is C=CC[C@@H](Cc1ccc2c(c1)OCO2)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 [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate?
The InChIKey is VKIWPNCPRZMTOR-HAZOBESTSA-N. The full InChI is InChI=1S/C35H51NO6S/c1-4-11-26(20-25-16-17-30-31(21-25)41-24-40-30)33(37)42-32-22-27-18-19-35(32,34(27,2)3)23-43(38,39)36(28-12-7-5-8-13-28)29-14-9-6-10-15-29/h4,16-17,21,26-29,32H,1,5-15,18-20,22-24H2,2-3H3/t26-,27-,32-,35-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate?
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate has a molecular weight of 613.86 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(1,3-benzodioxol-5-ylmethyl)pent-4-enoate is sourced from PubChem (CID 11814124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).