3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate

C17H24O6 — CID 134952450

IUPAC3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate
SMILESC=C1[C@H](C(=O)OC)[C@H]2CCC(C(=O)OCC)(C(=O)OCC)C[C@@H]12
InChIInChI=1S/C17H24O6/c1-5-22-15(19)17(16(20)23-6-2)8-7-11-12(9-17)10(3)13(11)14(18)21-4/h11-13H,3,5-9H2,1-2,4H3/t11-,12-,13-/m0/s1
InChIKeyUQHXIKXSGNCQDO-AVGNSLFASA-N
MW324.37 g/mol
LogP1.87
Rot. Bonds5

About 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate

3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate (PubChem CID 134952450) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate.

Molecular Properties

Compound Name3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate
PubChem CID134952450
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate
SMILESC=C1[C@H](C(=O)OC)[C@H]2CCC(C(=O)OCC)(C(=O)OCC)C[C@@H]12
InChIInChI=1S/C17H24O6/c1-5-22-15(19)17(16(20)23-6-2)8-7-11-12(9-17)10(3)13(11)14(18)21-4/h11-13H,3,5-9H2,1-2,4H3/t11-,12-,13-/m0/s1
InChIKeyUQHXIKXSGNCQDO-AVGNSLFASA-N
XLogP1.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate?
The IUPAC name of 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate (CID 134952450) is 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate.
What is the SMILES notation for 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate?
The canonical SMILES for 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate is C=C1[C@H](C(=O)OC)[C@H]2CCC(C(=O)OCC)(C(=O)OCC)C[C@@H]12.
What is the InChIKey of 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate?
The InChIKey is UQHXIKXSGNCQDO-AVGNSLFASA-N. The full InChI is InChI=1S/C17H24O6/c1-5-22-15(19)17(16(20)23-6-2)8-7-11-12(9-17)10(3)13(11)14(18)21-4/h11-13H,3,5-9H2,1-2,4H3/t11-,12-,13-/m0/s1.
What are the key properties of 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate?
3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,3-O'-diethyl 7-O-methyl (1R,6S,7R)-8-methylidenebicyclo[4.2.0]octane-3,3,7-tricarboxylate is sourced from PubChem (CID 134952450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).