dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate

C10H14O4 — CID 94034772

IUPACdimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6(5)8(7)10(12)14-2/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyIRWZCJORYRHNJA-DKXJUACHSA-N
MW198.22 g/mol
LogP0.60
Rot. Bonds2

About dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate

dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate (PubChem CID 94034772) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
PubChem CID94034772
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6(5)8(7)10(12)14-2/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyIRWZCJORYRHNJA-DKXJUACHSA-N
XLogP0.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate with MolForge

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Related Compounds

methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461
methyl (1R,2R,4S,5S,6S,7R)-7-aminotricyclo[3.2.2.02,4]nonane-6-carboxylate;hydrochloride
CID 131728832
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
dimethyl (1S,2S,3R,4R)-5-hydroxy-6-oxobicyclo[2.2.2]octane-2,3-dicarboxylate
CID 10801036
methyl (1R,3Z,5R,8S,9R)-5-hydroxybicyclo[6.1.0]non-3-ene-9-carboxylate
CID 171514693
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate (CID 94034772) is dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H]2[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate?
The InChIKey is IRWZCJORYRHNJA-DKXJUACHSA-N. The full InChI is InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6(5)8(7)10(12)14-2/h5-8H,3-4H2,1-2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate?
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 94034772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).