propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate

C9H14O3 — CID 142358356

IUPACpropan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)OC(=O)C1C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C9H14O3/c1-5(2)11-9(10)6-3-7-8(4-6)12-7/h5-8H,3-4H2,1-2H3/t6?,7-,8+
InChIKeyXDBZHGOKTBBKRE-IEESLHIDSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds2

About propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate

propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 142358356) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID142358356
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namepropan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)OC(=O)C1C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C9H14O3/c1-5(2)11-9(10)6-3-7-8(4-6)12-7/h5-8H,3-4H2,1-2H3/t6?,7-,8+
InChIKeyXDBZHGOKTBBKRE-IEESLHIDSA-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'}

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Related Compounds

propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15930981
4-methylpentan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735617
methyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 13173315
propan-2-yl cyclopropanecarboxylate
CID 550170
propan-2-yl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 25094471
1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 20669193
1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 98153394
propan-2-yl 3,3-difluorocyclobutane-1-carboxylate
CID 131200165
prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 87574212
1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89266363
propan-2-yl (2R)-oxirane-2-carboxylate
CID 150807258
propan-2-yl oxirane-2-carboxylate
CID 87397503

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 142358356) is propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate is CC(C)OC(=O)C1C[C@@H]2O[C@@H]2C1.
What is the InChIKey of propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is XDBZHGOKTBBKRE-IEESLHIDSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)11-9(10)6-3-7-8(4-6)12-7/h5-8H,3-4H2,1-2H3/t6?,7-,8+.
What are the key properties of propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-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 propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 142358356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).