(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate

C18H28O7 — CID 89208121

IUPAC(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
SMILESO=C(COCC(=O)OCC1CCC2OC2C1)OCC1CCCC(O)C1
InChIInChI=1S/C18H28O7/c19-14-3-1-2-12(6-14)8-23-17(20)10-22-11-18(21)24-9-13-4-5-15-16(7-13)25-15/h12-16,19H,1-11H2
InChIKeyYSWGRKAHPGSWRA-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.21
Rot. Bonds8

About (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate

(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate (PubChem CID 89208121) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
PubChem CID89208121
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
SMILESO=C(COCC(=O)OCC1CCC2OC2C1)OCC1CCCC(O)C1
InChIInChI=1S/C18H28O7/c19-14-3-1-2-12(6-14)8-23-17(20)10-22-11-18(21)24-9-13-4-5-15-16(7-13)25-15/h12-16,19H,1-11H2
InChIKeyYSWGRKAHPGSWRA-UHFFFAOYSA-N
XLogP1.21
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate?
The IUPAC name of (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate (CID 89208121) is (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate?
The canonical SMILES for (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate is O=C(COCC(=O)OCC1CCC2OC2C1)OCC1CCCC(O)C1.
What is the InChIKey of (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate?
The InChIKey is YSWGRKAHPGSWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7/c19-14-3-1-2-12(6-14)8-23-17(20)10-22-11-18(21)24-9-13-4-5-15-16(7-13)25-15/h12-16,19H,1-11H2.
What are the key properties of (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate?
(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate has a molecular weight of 356.42 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 89208121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).