[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C14H20O4 — CID 166762136

IUPAC[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC[C@@H]1CCC2OC2C1)[C@H]1CCC2OC2C1
InChIInChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2/t8-,9+,10?,11?,12?,13?/m1/s1
InChIKeyYXALYBMHAYZKAP-CPRPCLQISA-N
MW252.31 g/mol
LogP1.66
Rot. Bonds3

About [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 166762136) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID166762136
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC[C@@H]1CCC2OC2C1)[C@H]1CCC2OC2C1
InChIInChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2/t8-,9+,10?,11?,12?,13?/m1/s1
InChIKeyYXALYBMHAYZKAP-CPRPCLQISA-N
XLogP1.66
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane)
CID 158857090
7-oxabicyclo[4.2.0]octan-4-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91059621
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-oxabicyclo[3.1.1]heptane-3-carboxylate
CID 129121287
[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89286397
[(4R)-3-hydroxy-4-methylcyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146576482
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CID 159103924
[4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155350691
[4-(6-oxabicyclo[3.1.1]heptane-2-carbonyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 134391793
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-methyloxane-3-carboxylate
CID 129054969

Frequently Asked Questions

What is the IUPAC name of [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 166762136) is [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OC[C@@H]1CCC2OC2C1)[C@H]1CCC2OC2C1.
What is the InChIKey of [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is YXALYBMHAYZKAP-CPRPCLQISA-N. The full InChI is InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2/t8-,9+,10?,11?,12?,13?/m1/s1.
What are the key properties of [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 166762136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).