ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate

C9H12O4 — CID 11041394

IUPACethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)C[C@H](O)[C@H]21
InChIInChI=1S/C9H12O4/c1-2-13-9(12)8-6-4(10)3-5(11)7(6)8/h4,6-8,10H,2-3H2,1H3/t4-,6+,7-,8-/m0/s1
InChIKeyKNFWVJMXTHZUKN-UCVXFZOQSA-N
MW184.19 g/mol
LogP-0.25
Rot. Bonds2

About ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 11041394) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID11041394
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)C[C@H](O)[C@H]21
InChIInChI=1S/C9H12O4/c1-2-13-9(12)8-6-4(10)3-5(11)7(6)8/h4,6-8,10H,2-3H2,1H3/t4-,6+,7-,8-/m0/s1
InChIKeyKNFWVJMXTHZUKN-UCVXFZOQSA-N
XLogP-0.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 14339029
ethyl 3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 66727794
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10487788
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 169274214
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl 3-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 67718407

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 11041394) is ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)C[C@H](O)[C@H]21.
What is the InChIKey of ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is KNFWVJMXTHZUKN-UCVXFZOQSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-9(12)8-6-4(10)3-5(11)7(6)8/h4,6-8,10H,2-3H2,1H3/t4-,6+,7-,8-/m0/s1.
What are the key properties of ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 184.19 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5S,6S)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 11041394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).