1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate

C31H39NO6S — CID 11226674

IUPAC1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate
SMILESCOC(=O)CC/C=C/C(=O)O[C@H]1[C@@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C31H39NO6S/c1-21-18-22(2)20-23(19-21)32(39(35,36)24-12-8-7-9-13-24)28-25-16-17-31(5,30(25,3)4)29(28)38-27(34)15-11-10-14-26(33)37-6/h7-9,11-13,15,18-20,25,28-29H,10,14,16-17H2,1-6H3/b15-11+/t25-,28+,29+,31+/m1/s1
InChIKeySXHDNNDDRPOHOB-LDBKIWOISA-N
MW553.72 g/mol
LogP5.74
Rot. Bonds9

About 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate

1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate (PubChem CID 11226674) has the molecular formula C31H39NO6S and a molecular weight of 553.72 g/mol. Its IUPAC name is 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate.

Molecular Properties

Compound Name1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate
PubChem CID11226674
Molecular FormulaC31H39NO6S
Molecular Weight553.72 g/mol
Exact Mass553.25
IUPAC Name1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate
SMILESCOC(=O)CC/C=C/C(=O)O[C@H]1[C@@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C31H39NO6S/c1-21-18-22(2)20-23(19-21)32(39(35,36)24-12-8-7-9-13-24)28-25-16-17-31(5,30(25,3)4)29(28)38-27(34)15-11-10-14-26(33)37-6/h7-9,11-13,15,18-20,25,28-29H,10,14,16-17H2,1-6H3/b15-11+/t25-,28+,29+,31+/m1/s1
InChIKeySXHDNNDDRPOHOB-LDBKIWOISA-N
XLogP5.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate with MolForge

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Related Compounds

[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate
CID 135055127
N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 154926483
trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate
CID 11238169
1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate
CID 11468014
1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 11284820
6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate
CID 101191921
[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate
CID 10985165
N-(3,5-dimethylphenyl)-N-[(1S,2R,3S,4R)-4,7,7-trimethyl-3-[(5S,6R)-5-methyl-3-phenyloxazinan-6-yl]oxy-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 10897222
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclopentylacetamide
CID 51345206
methyl (Z)-6-[(1R,2S,5R)-2-(benzenesulfonamidomethyl)-5-fluorocyclopentyl]hex-4-enoate
CID 67916513
[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate
CID 10368120
[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate
CID 10027125

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate?
The IUPAC name of 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate (CID 11226674) is 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate.
What is the SMILES notation for 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate?
The canonical SMILES for 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate is COC(=O)CC/C=C/C(=O)O[C@H]1[C@@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate?
The InChIKey is SXHDNNDDRPOHOB-LDBKIWOISA-N. The full InChI is InChI=1S/C31H39NO6S/c1-21-18-22(2)20-23(19-21)32(39(35,36)24-12-8-7-9-13-24)28-25-16-17-31(5,30(25,3)4)29(28)38-27(34)15-11-10-14-26(33)37-6/h7-9,11-13,15,18-20,25,28-29H,10,14,16-17H2,1-6H3/b15-11+/t25-,28+,29+,31+/m1/s1.
What are the key properties of 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate?
1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate has a molecular weight of 553.72 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate is sourced from PubChem (CID 11226674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).