2-oxabicyclo[3.1.0]hexane-1-carboxylic acid

C6H8O3 — CID 21401806

IUPAC2-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1CCO2
InChIInChI=1S/C6H8O3/c7-5(8)6-3-4(6)1-2-9-6/h4H,1-3H2,(H,7,8)
InChIKeyDOTIYZJHTHTPGT-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.25
Rot. Bonds1

About 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid

2-oxabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 21401806) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name2-oxabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID21401806
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1CCO2
InChIInChI=1S/C6H8O3/c7-5(8)6-3-4(6)1-2-9-6/h4H,1-3H2,(H,7,8)
InChIKeyDOTIYZJHTHTPGT-UHFFFAOYSA-N
XLogP0.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aS)-5-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 167872231
(3aS,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 125424158
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
3-(5-oxaspiro[3.5]nonan-8-yl)oxane-3-carboxylic acid
CID 103739463
(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 166288062
3-(6-oxaspiro[4.5]decan-9-yl)-1,1-dioxothiolane-3-carboxylic acid
CID 115337903
2-(oxan-4-yl)-3,4-dihydropyran-2-carboxylic acid
CID 130656125
(3aS,6aS)-5-(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
CID 166289942
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
CID 79902944
2-(5-oxaspiro[3.5]nonan-8-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 79922421
2-cyclopropylmorpholine-2-carboxamide
CID 174975908
1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid
CID 103575080

Frequently Asked Questions

What is the IUPAC name of 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid (CID 21401806) is 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid is O=C(O)C12CC1CCO2.
What is the InChIKey of 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is DOTIYZJHTHTPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-5(8)6-3-4(6)1-2-9-6/h4H,1-3H2,(H,7,8).
What are the key properties of 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
2-oxabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 128.13 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 21401806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).