7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate

C18H26O6 — CID 59692195

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCC1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C18H26O6/c1-2-17(20)22-10-13-8-12(4-5-14(13)19)18(21)23-9-11-3-6-15-16(7-11)24-15/h2,11-16,19H,1,3-10H2
InChIKeyJLCLAWYEXNDOTJ-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.60
Rot. Bonds6

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 59692195) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
PubChem CID59692195
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCC1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C18H26O6/c1-2-17(20)22-10-13-8-12(4-5-14(13)19)18(21)23-9-11-3-6-15-16(7-11)24-15/h2,11-16,19H,1,3-10H2
InChIKeyJLCLAWYEXNDOTJ-UHFFFAOYSA-N
XLogP1.60
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate (CID 59692195) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate is C=CC(=O)OCC1CC(C(=O)OCC2CCC3OC3C2)CCC1O.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is JLCLAWYEXNDOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-2-17(20)22-10-13-8-12(4-5-14(13)19)18(21)23-9-11-3-6-15-16(7-11)24-15/h2,11-16,19H,1,3-10H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59692195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).