[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C46H48O8S2 — CID 139091017

IUPAC[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCc1ccc2c(c1)-c1cccc(OS(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)c1-c1c(OS(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)cccc1-c1cc(C)ccc1-2
InChIInChI=1S/C46H48O8S2/c1-27-13-15-31-32-16-14-28(2)22-36(32)34-10-8-12-38(54-56(51,52)26-46-20-18-30(24-40(46)48)44(46,5)6)42(34)41-33(35(31)21-27)9-7-11-37(41)53-55(49,50)25-45-19-17-29(23-39(45)47)43(45,3)4/h7-16,21-22,29-30H,17-20,23-26H2,1-6H3/b32-31-,35-33-,36-34-,42-41-/t29-,30-,45-,46-/m1/s1
InChIKeyKOWXQWZMNPQAGR-CJFKKUFGSA-N
MW793.02 g/mol
LogP9.49
Rot. Bonds8

About [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 139091017) has the molecular formula C46H48O8S2 and a molecular weight of 793.02 g/mol. Its IUPAC name is [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID139091017
Molecular FormulaC46H48O8S2
Molecular Weight793.02 g/mol
Exact Mass792.28
IUPAC Name[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCc1ccc2c(c1)-c1cccc(OS(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)c1-c1c(OS(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)cccc1-c1cc(C)ccc1-2
InChIInChI=1S/C46H48O8S2/c1-27-13-15-31-32-16-14-28(2)22-36(32)34-10-8-12-38(54-56(51,52)26-46-20-18-30(24-40(46)48)44(46,5)6)42(34)41-33(35(31)21-27)9-7-11-37(41)53-55(49,50)25-45-19-17-29(23-39(45)47)43(45,3)4/h7-16,21-22,29-30H,17-20,23-26H2,1-6H3/b32-31-,35-33-,36-34-,42-41-/t29-,30-,45-,46-/m1/s1
InChIKeyKOWXQWZMNPQAGR-CJFKKUFGSA-N
XLogP9.49
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate with MolForge

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Related Compounds

1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730436
(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22593402
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 730440
CID 53427530
CID 53427530
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-ethyl-N-(3-methylphenyl)methanesulfonamide
CID 23430819
[6-(2-methoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89182041
(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium
CID 22593363
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 91603139
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid
CID 177131525
[1-oxo-1-[3-(trifluoromethyl)phenyl]propan-2-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 25146355
(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 15404531

Frequently Asked Questions

What is the IUPAC name of [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 139091017) is [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is Cc1ccc2c(c1)-c1cccc(OS(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)c1-c1c(OS(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)cccc1-c1cc(C)ccc1-2.
What is the InChIKey of [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is KOWXQWZMNPQAGR-CJFKKUFGSA-N. The full InChI is InChI=1S/C46H48O8S2/c1-27-13-15-31-32-16-14-28(2)22-36(32)34-10-8-12-38(54-56(51,52)26-46-20-18-30(24-40(46)48)44(46,5)6)42(34)41-33(35(31)21-27)9-7-11-37(41)53-55(49,50)25-45-19-17-29(23-39(45)47)43(45,3)4/h7-16,21-22,29-30H,17-20,23-26H2,1-6H3/b32-31-,35-33-,36-34-,42-41-/t29-,30-,45-,46-/m1/s1.
What are the key properties of [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 793.02 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 139091017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).