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

C28H34O8S2 — CID 22015063

IUPAC(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid
SMILESC=C1C(=O)C2(C(c3ccc(C(C45CCC(C(=C)C4=O)C5(C)C)S(=O)(=O)O)cc3)S(=O)(=O)O)CCC1C2(C)C
InChIInChI=1S/C28H34O8S2/c1-15-19-11-13-27(21(15)29,25(19,3)4)23(37(31,32)33)17-7-9-18(10-8-17)24(38(34,35)36)28-14-12-20(26(28,5)6)16(2)22(28)30/h7-10,19-20,23-24H,1-2,11-14H2,3-6H3,(H,31,32,33)(H,34,35,36)
InChIKeyQYYMFMMFAMUIHS-UHFFFAOYSA-N
MW562.71 g/mol
LogP4.67
Rot. Bonds6

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

(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid (PubChem CID 22015063) has the molecular formula C28H34O8S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid
PubChem CID22015063
Molecular FormulaC28H34O8S2
Molecular Weight562.71 g/mol
Exact Mass562.17
IUPAC Name(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid
SMILESC=C1C(=O)C2(C(c3ccc(C(C45CCC(C(=C)C4=O)C5(C)C)S(=O)(=O)O)cc3)S(=O)(=O)O)CCC1C2(C)C
InChIInChI=1S/C28H34O8S2/c1-15-19-11-13-27(21(15)29,25(19,3)4)23(37(31,32)33)17-7-9-18(10-8-17)24(38(34,35)36)28-14-12-20(26(28,5)6)16(2)22(28)30/h7-10,19-20,23-24H,1-2,11-14H2,3-6H3,(H,31,32,33)(H,34,35,36)
InChIKeyQYYMFMMFAMUIHS-UHFFFAOYSA-N
XLogP4.67
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 54.67
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 (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid?
The IUPAC name of (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid (CID 22015063) is (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid.
What is the SMILES notation for (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid?
The canonical SMILES for (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid is C=C1C(=O)C2(C(c3ccc(C(C45CCC(C(=C)C4=O)C5(C)C)S(=O)(=O)O)cc3)S(=O)(=O)O)CCC1C2(C)C.
What is the InChIKey of (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid?
The InChIKey is QYYMFMMFAMUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8S2/c1-15-19-11-13-27(21(15)29,25(19,3)4)23(37(31,32)33)17-7-9-18(10-8-17)24(38(34,35)36)28-14-12-20(26(28,5)6)16(2)22(28)30/h7-10,19-20,23-24H,1-2,11-14H2,3-6H3,(H,31,32,33)(H,34,35,36).
What are the key properties of (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid?
(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid has a molecular weight of 562.71 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-[4-[(7,7-dimethyl-3-methylidene-2-oxo-1-bicyclo[2.2.1]heptanyl)-sulfomethyl]phenyl]methanesulfonic acid is sourced from PubChem (CID 22015063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).