ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C9H14O3 — CID 57416186

IUPACethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C9H14O3/c1-2-11-9(10)6-3-4-7-8(5-6)12-7/h6-8H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyALEAMASTTOYSRW-RNJXMRFFSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds2

About ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 57416186) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID57416186
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C9H14O3/c1-2-11-9(10)6-3-4-7-8(5-6)12-7/h6-8H,2-5H2,1H3/t6-,7+,8-/m0/s1
InChIKeyALEAMASTTOYSRW-RNJXMRFFSA-N
XLogP1.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
[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
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
amino 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 152950134
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 149054269
propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15930981
4-chlorobutyl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 98152753
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 57416186) is ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCOC(=O)[C@H]1CC[C@H]2O[C@H]2C1.
What is the InChIKey of ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ALEAMASTTOYSRW-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-11-9(10)6-3-4-7-8(5-6)12-7/h6-8H,2-5H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 57416186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).