[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate

C39H59NO7S — CID 139255186

IUPAC[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1OC(=O)[C@@H]1C[C@]3(C(C)C)O[C@@]1(C)C(CCCCOCc1ccccc1)=CC3=O)C2(C)C
InChIInChI=1S/C39H59NO7S/c1-26(2)39-23-32(37(9,47-39)31(21-33(39)41)17-13-14-20-45-24-29-15-11-10-12-16-29)35(42)46-34-22-30-18-19-38(34,36(30,7)8)25-48(43,44)40(27(3)4)28(5)6/h10-12,15-16,21,26-28,30,32,34H,13-14,17-20,22-25H2,1-9H3/t30?,32-,34?,37-,38?,39+/m0/s1
InChIKeyOADQTBFXQFTGQK-KGXBEVQXSA-N
MW685.97 g/mol
LogP7.26
Rot. Bonds15

About [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate

[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate (PubChem CID 139255186) has the molecular formula C39H59NO7S and a molecular weight of 685.97 g/mol. Its IUPAC name is [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate
PubChem CID139255186
Molecular FormulaC39H59NO7S
Molecular Weight685.97 g/mol
Exact Mass685.40
IUPAC Name[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1OC(=O)[C@@H]1C[C@]3(C(C)C)O[C@@]1(C)C(CCCCOCc1ccccc1)=CC3=O)C2(C)C
InChIInChI=1S/C39H59NO7S/c1-26(2)39-23-32(37(9,47-39)31(21-33(39)41)17-13-14-20-45-24-29-15-11-10-12-16-29)35(42)46-34-22-30-18-19-38(34,36(30,7)8)25-48(43,44)40(27(3)4)28(5)6/h10-12,15-16,21,26-28,30,32,34H,13-14,17-20,22-25H2,1-9H3/t30?,32-,34?,37-,38?,39+/m0/s1
InChIKeyOADQTBFXQFTGQK-KGXBEVQXSA-N
XLogP7.26
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.97
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate with MolForge

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Related Compounds

[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1S,5S,6S)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 139255187
1-[(5R)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10182354
1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 11762146
[(1R,2S,4S)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 101513342

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The IUPAC name of [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate (CID 139255186) is [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate.
What is the SMILES notation for [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The canonical SMILES for [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate is CC(C)N(C(C)C)S(=O)(=O)CC12CCC(CC1OC(=O)[C@@H]1C[C@]3(C(C)C)O[C@@]1(C)C(CCCCOCc1ccccc1)=CC3=O)C2(C)C.
What is the InChIKey of [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The InChIKey is OADQTBFXQFTGQK-KGXBEVQXSA-N. The full InChI is InChI=1S/C39H59NO7S/c1-26(2)39-23-32(37(9,47-39)31(21-33(39)41)17-13-14-20-45-24-29-15-11-10-12-16-29)35(42)46-34-22-30-18-19-38(34,36(30,7)8)25-48(43,44)40(27(3)4)28(5)6/h10-12,15-16,21,26-28,30,32,34H,13-14,17-20,22-25H2,1-9H3/t30?,32-,34?,37-,38?,39+/m0/s1.
What are the key properties of [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate?
[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate has a molecular weight of 685.97 g/mol, XLogP of 7.26, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate is sourced from PubChem (CID 139255186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).