(1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid

C11H12O5 — CID 11148799

IUPAC(1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid
SMILESCCOC(=O)[C@]12C(C(=O)O)=CC[C@H]1[C@H]2C=O
InChIInChI=1S/C11H12O5/c1-2-16-10(15)11-6(8(11)5-12)3-4-7(11)9(13)14/h4-6,8H,2-3H2,1H3,(H,13,14)/t6-,8+,11-/m0/s1
InChIKeyNZQUFJZNNWYULI-QXHCQDJKSA-N
MW224.21 g/mol
LogP0.40
Rot. Bonds4

About (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid

(1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid (PubChem CID 11148799) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid
PubChem CID11148799
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid
SMILESCCOC(=O)[C@]12C(C(=O)O)=CC[C@H]1[C@H]2C=O
InChIInChI=1S/C11H12O5/c1-2-16-10(15)11-6(8(11)5-12)3-4-7(11)9(13)14/h4-6,8H,2-3H2,1H3,(H,13,14)/t6-,8+,11-/m0/s1
InChIKeyNZQUFJZNNWYULI-QXHCQDJKSA-N
XLogP0.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

trans-diethyl (2R,3R)-2-formyl-3-methylcyclopropane-1,1-dicarboxylate
CID 15564239
cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
CID 102086771
ethyl (2R)-2-formyl-2,3-dihydrofuran-5-carboxylate
CID 163746906
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 5-(1-oxopropan-2-ylidene)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 174214019
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
ethyl (3R,4S,5R)-2-benzyl-4-formyl-3,5-dimethyl-1,2-oxazolidine-3-carboxylate
CID 71534375
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
cis-ethyl (1R,2R)-1-[dimethyl(phenyl)silyl]-2-methylcyclopropane-1-carboxylate
CID 101464653

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid?
The IUPAC name of (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid (CID 11148799) is (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid.
What is the SMILES notation for (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid?
The canonical SMILES for (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid is CCOC(=O)[C@]12C(C(=O)O)=CC[C@H]1[C@H]2C=O.
What is the InChIKey of (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid?
The InChIKey is NZQUFJZNNWYULI-QXHCQDJKSA-N. The full InChI is InChI=1S/C11H12O5/c1-2-16-10(15)11-6(8(11)5-12)3-4-7(11)9(13)14/h4-6,8H,2-3H2,1H3,(H,13,14)/t6-,8+,11-/m0/s1.
What are the key properties of (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid?
(1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-1-ethoxycarbonyl-6-formylbicyclo[3.1.0]hex-2-ene-2-carboxylic acid is sourced from PubChem (CID 11148799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).