[(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C29H36O8S2 — CID 125121435

IUPAC[(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C/[C@H]2C(=O)[C@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C29H36O8S2/c1-26(2)22-11-13-28(26,16-38(32,33)34)24(30)20(22)10-9-18-5-7-19(8-6-18)15-21-23-12-14-29(25(21)31,27(23,3)4)17-39(35,36)37/h5-10,15,20,22-23H,11-14,16-17H2,1-4H3,(H,32,33,34)(H,35,36,37)/b10-9+,21-15+/t20-,22-,23-,28-,29-/m1/s1
InChIKeyIYNJWELIJKCWCX-JXICUZBISA-N
MW576.73 g/mol
LogP4.49
Rot. Bonds7

About [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 125121435) has the molecular formula C29H36O8S2 and a molecular weight of 576.73 g/mol. Its IUPAC name is [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID125121435
Molecular FormulaC29H36O8S2
Molecular Weight576.73 g/mol
Exact Mass576.19
IUPAC Name[(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C/[C@H]2C(=O)[C@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1
InChIInChI=1S/C29H36O8S2/c1-26(2)22-11-13-28(26,16-38(32,33)34)24(30)20(22)10-9-18-5-7-19(8-6-18)15-21-23-12-14-29(25(21)31,27(23,3)4)17-39(35,36)37/h5-10,15,20,22-23H,11-14,16-17H2,1-4H3,(H,32,33,34)(H,35,36,37)/b10-9+,21-15+/t20-,22-,23-,28-,29-/m1/s1
InChIKeyIYNJWELIJKCWCX-JXICUZBISA-N
XLogP4.49
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 125121435) is [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)/C2=C/c1ccc(/C=C/[C@H]2C(=O)[C@]3(CS(=O)(=O)O)CC[C@H]2C3(C)C)cc1.
What is the InChIKey of [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is IYNJWELIJKCWCX-JXICUZBISA-N. The full InChI is InChI=1S/C29H36O8S2/c1-26(2)22-11-13-28(26,16-38(32,33)34)24(30)20(22)10-9-18-5-7-19(8-6-18)15-21-23-12-14-29(25(21)31,27(23,3)4)17-39(35,36)37/h5-10,15,20,22-23H,11-14,16-17H2,1-4H3,(H,32,33,34)(H,35,36,37)/b10-9+,21-15+/t20-,22-,23-,28-,29-/m1/s1.
What are the key properties of [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 576.73 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 125121435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).