ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate

C10H14O3 — CID 125469534

IUPACethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C=O)[C@@H]21
InChIInChI=1S/C10H14O3/c1-2-13-10(12)9-7-4-3-6(5-11)8(7)9/h5-9H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyPHAFSRXDUDKJSZ-UYXSQOIJSA-N
MW182.22 g/mol
LogP1.02
Rot. Bonds3

About ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 125469534) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate
PubChem CID125469534
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C=O)[C@@H]21
InChIInChI=1S/C10H14O3/c1-2-13-10(12)9-7-4-3-6(5-11)8(7)9/h5-9H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyPHAFSRXDUDKJSZ-UYXSQOIJSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 14339029
trans-ethyl (1S,2R)-2-formylcyclopropane-1-carboxylate
CID 7006445
ethyl (1S,5R,6S)-2-(methanesulfonamido)bicyclo[3.1.0]hexane-6-carboxylate
CID 176675254
(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
CID 166941552
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
6-ethoxycarbonyl-3-methyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016594
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate (CID 125469534) is ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C=O)[C@@H]21.
What is the InChIKey of ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is PHAFSRXDUDKJSZ-UYXSQOIJSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-13-10(12)9-7-4-3-6(5-11)8(7)9/h5-9H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 125469534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).