7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate

C15H24O4 — CID 59137161

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate
SMILESCC1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C15H24O4/c1-9-6-11(3-4-12(9)16)15(17)18-8-10-2-5-13-14(7-10)19-13/h9-14,16H,2-8H2,1H3
InChIKeyGTAUUXIKQRAJFQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP1.89
Rot. Bonds3

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate (PubChem CID 59137161) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate
PubChem CID59137161
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate
SMILESCC1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C15H24O4/c1-9-6-11(3-4-12(9)16)15(17)18-8-10-2-5-13-14(7-10)19-13/h9-14,16H,2-8H2,1H3
InChIKeyGTAUUXIKQRAJFQ-UHFFFAOYSA-N
XLogP1.89
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylcyclohexane-1-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate (CID 59137161) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate is CC1CC(C(=O)OCC2CCC3OC3C2)CCC1O.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate?
The InChIKey is GTAUUXIKQRAJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-6-11(3-4-12(9)16)15(17)18-8-10-2-5-13-14(7-10)19-13/h9-14,16H,2-8H2,1H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 59137161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).