methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate

C18H24O6 — CID 54685704

IUPACmethyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCCC(C2CCCCC(=O)C2C(=O)OC)=C1
InChIInChI=1S/C18H24O6/c1-23-17(21)13-10-11(6-5-9-14(13)19)12-7-3-4-8-15(20)16(12)18(22)24-2/h10,12,16,19H,3-9H2,1-2H3
InChIKeyDNCPMBDRNMUOMB-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate

methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate (PubChem CID 54685704) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate
PubChem CID54685704
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namemethyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCCC(C2CCCCC(=O)C2C(=O)OC)=C1
InChIInChI=1S/C18H24O6/c1-23-17(21)13-10-11(6-5-9-14(13)19)12-7-3-4-8-15(20)16(12)18(22)24-2/h10,12,16,19H,3-9H2,1-2H3
InChIKeyDNCPMBDRNMUOMB-UHFFFAOYSA-N
XLogP2.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate (CID 54685704) is methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate is COC(=O)C1=C(O)CCCC(C2CCCCC(=O)C2C(=O)OC)=C1.
What is the InChIKey of methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate?
The InChIKey is DNCPMBDRNMUOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-23-17(21)13-10-11(6-5-9-14(13)19)12-7-3-4-8-15(20)16(12)18(22)24-2/h10,12,16,19H,3-9H2,1-2H3.
What are the key properties of methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate?
methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate is sourced from PubChem (CID 54685704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).