7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate

C9H14O4 — CID 59330504

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
SMILESO=C(CO)OCC1CCC2OC2C1
InChIInChI=1S/C9H14O4/c10-4-9(11)12-5-6-1-2-7-8(3-6)13-7/h6-8,10H,1-5H2
InChIKeyNFBLCBMJPXOGTD-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.09
Rot. Bonds3

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate (PubChem CID 59330504) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
PubChem CID59330504
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
SMILESO=C(CO)OCC1CCC2OC2C1
InChIInChI=1S/C9H14O4/c10-4-9(11)12-5-6-1-2-7-8(3-6)13-7/h6-8,10H,1-5H2
InChIKeyNFBLCBMJPXOGTD-UHFFFAOYSA-N
XLogP0.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.09
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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Related Compounds

1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733
5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-5-oxopentanoic acid
CID 154286956
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,4,4-trimethylpentanoate
CID 118260475
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentanoate
CID 21305749
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,3,4,4-tetramethylpentanoate
CID 118214255
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 5-(7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 58654293
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
CID 160970130
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
CID 129121287
(3-hydroxycyclohexyl)methyl 2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2-oxoethoxy]acetate
CID 89208121
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
CID 118214261

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate (CID 59330504) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate is O=C(CO)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate?
The InChIKey is NFBLCBMJPXOGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-4-9(11)12-5-6-1-2-7-8(3-6)13-7/h6-8,10H,1-5H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate has a molecular weight of 186.21 g/mol, XLogP of 0.09, 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 2-hydroxyacetate is sourced from PubChem (CID 59330504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).