[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C28H34O8S2 — CID 58789982

IUPAC[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)C2CCC1(COS(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1
InChIInChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-36-37(31)32)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(33,34)35/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32)(H,33,34,35)/b19-13-,20-14-
InChIKeyBVJXCTSOWYGREZ-AXPXABNXSA-N
MW562.71 g/mol
LogP4.51
Rot. Bonds7

About [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 58789982) has the molecular formula C28H34O8S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID58789982
Molecular FormulaC28H34O8S2
Molecular Weight562.71 g/mol
Exact Mass562.17
IUPAC Name[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)C2CCC1(COS(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1
InChIInChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-36-37(31)32)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(33,34)35/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32)(H,33,34,35)/b19-13-,20-14-
InChIKeyBVJXCTSOWYGREZ-AXPXABNXSA-N
XLogP4.51
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-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 [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 58789982) is [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)C2CCC1(COS(=O)O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1.
What is the InChIKey of [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is BVJXCTSOWYGREZ-AXPXABNXSA-N. The full InChI is InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-36-37(31)32)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(33,34)35/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32)(H,33,34,35)/b19-13-,20-14-.
What are the key properties of [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 562.71 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 58789982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).