dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate

C12H16O4 — CID 135005439

IUPACdimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)9-6-7-4-3-5-8(7)10(9)12(14)16-2/h6-8,10H,3-5H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyTZAMMZCVRPPXJK-MRTMQBJTSA-N
MW224.26 g/mol
LogP1.30
Rot. Bonds2

About dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate

dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate (PubChem CID 135005439) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate
PubChem CID135005439
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)9-6-7-4-3-5-8(7)10(9)12(14)16-2/h6-8,10H,3-5H2,1-2H3/t7-,8-,10+/m1/s1
InChIKeyTZAMMZCVRPPXJK-MRTMQBJTSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl Tetrahydrosarcoate
CID 44445649
dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
Methyl Tortuosoate
CID 16756315
(6aS,9R,9aR,9bR)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 10537553
(6aR,9R,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 162872212
(6aS,9S,9aR,9bR)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 10657224
methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate
CID 102374868
(6aR,9S,9aS,9bS)-9-prop-1-en-2-yl-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
CID 162872213
pentalenolactone D(1-)
CID 26195264
pentalenolactone E(1-)
CID 70679014
Dimethyl norbornenedicarb oxylate
CID 89600870
methyl (7R)-tricyclo[5.2.1.02,6]deca-3,8-diene-4-carboxylate
CID 134960738

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate (CID 135005439) is dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate is COC(=O)C1=C[C@H]2CCC[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate?
The InChIKey is TZAMMZCVRPPXJK-MRTMQBJTSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(13)9-6-7-4-3-5-8(7)10(9)12(14)16-2/h6-8,10H,3-5H2,1-2H3/t7-,8-,10+/m1/s1.
What are the key properties of dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate?
dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate is sourced from PubChem (CID 135005439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).