dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate

C12H18O6 — CID 15040134

IUPACdimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
SMILESCOC(=O)C1C(O)CC2C1CC(O)C2C(=O)OC
InChIInChI=1S/C12H18O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-10,13-14H,3-4H2,1-2H3
InChIKeyMPBBKUBAECHOQF-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.67
Rot. Bonds2

About dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate

dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate (PubChem CID 15040134) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
PubChem CID15040134
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
SMILESCOC(=O)C1C(O)CC2C1CC(O)C2C(=O)OC
InChIInChI=1S/C12H18O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-10,13-14H,3-4H2,1-2H3
InChIKeyMPBBKUBAECHOQF-UHFFFAOYSA-N
XLogP-0.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
methyl 3,6-dihydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate
CID 162932286
methyl (1R,2S,3R,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 131207370
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate
CID 139997119

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate (CID 15040134) is dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate is COC(=O)C1C(O)CC2C1CC(O)C2C(=O)OC.
What is the InChIKey of dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate?
The InChIKey is MPBBKUBAECHOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-17-11(15)9-5-3-8(14)10(12(16)18-2)6(5)4-7(9)13/h5-10,13-14H,3-4H2,1-2H3.
What are the key properties of dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate?
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate is sourced from PubChem (CID 15040134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).