[4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C19H28O6 — CID 20670927

IUPAC[4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC1CC(COC(=O)C2CCC3OC3C2)CCC1O
InChIInChI=1S/C19H28O6/c1-11(2)18(21)24-10-14-7-12(3-5-15(14)20)9-23-19(22)13-4-6-16-17(8-13)25-16/h12-17,20H,1,3-10H2,2H3
InChIKeyXXTOSMBVNZSCKX-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.99
Rot. Bonds6

About [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 20670927) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID20670927
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC1CC(COC(=O)C2CCC3OC3C2)CCC1O
InChIInChI=1S/C19H28O6/c1-11(2)18(21)24-10-14-7-12(3-5-15(14)20)9-23-19(22)13-4-6-16-17(8-13)25-16/h12-17,20H,1,3-10H2,2H3
InChIKeyXXTOSMBVNZSCKX-UHFFFAOYSA-N
XLogP1.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-Methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one
CID 19424767
7-Oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 20670929
Ethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
CID 20705511
(4-Hydroxy-3-prop-2-enoyloxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 22961617
7-Oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate
CID 22961630
[2,2-Dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58761499
[2,2-Dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58761504
[2,2-Dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58761509
[2-Hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58862956
[2-Hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58862989
2-Ethoxycarbonylprop-2-enyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58980575
2-Ethoxycarbonylprop-2-enyl 6-hexyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58980579

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 20670927) is [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(C)C(=O)OCC1CC(COC(=O)C2CCC3OC3C2)CCC1O.
What is the InChIKey of [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is XXTOSMBVNZSCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-11(2)18(21)24-10-14-7-12(3-5-15(14)20)9-23-19(22)13-4-6-16-17(8-13)25-16/h12-17,20H,1,3-10H2,2H3.
What are the key properties of [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 20670927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).