tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate

C18H22O10 — CID 139060408

IUPACtetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@@]2(C)C(C(=O)OC)=C(O)[C@H](C(=O)OC)[C@@]12C
InChIInChI=1S/C18H22O10/c1-17-7(13(21)25-3)11(19)9(15(23)27-5)18(17,2)10(16(24)28-6)12(20)8(17)14(22)26-4/h7,10,19-20H,1-6H3/t7-,10-,17+,18-/m1/s1
InChIKeyDRENBQZKKCBZMZ-HJOLGYEBSA-N
MW398.36 g/mol
LogP0.57
Rot. Bonds4

About tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate

tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 139060408) has the molecular formula C18H22O10 and a molecular weight of 398.36 g/mol. Its IUPAC name is tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
PubChem CID139060408
Molecular FormulaC18H22O10
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC Nametetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@@]2(C)C(C(=O)OC)=C(O)[C@H](C(=O)OC)[C@@]12C
InChIInChI=1S/C18H22O10/c1-17-7(13(21)25-3)11(19)9(15(23)27-5)18(17,2)10(16(24)28-6)12(20)8(17)14(22)26-4/h7,10,19-20H,1-6H3/t7-,10-,17+,18-/m1/s1
InChIKeyDRENBQZKKCBZMZ-HJOLGYEBSA-N
XLogP0.57
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
CID 54682539
tetramethyl (1S,3aR,4S,6aR)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 101934532
tetratert-butyl (3aR,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
CID 362482
14,17-Dihydroxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylic acid
CID 54676242
Tetramethyl 2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 54679338
Tetramethyl 3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54677076
Tetramethyl cis,cis-3,7-dihydroxybicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 54715751
tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 90732237
tetramethyl (3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
CID 91000911
tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 91276551
Cyclohexanone-2,4,4,6-tetramethylester
CID 139055945
Tetramethyl cis,cis-3,7-dimethoxybicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 139060409

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate (CID 139060408) is tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate is COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@]2(C)C(C(=O)OC)=C(O)[C@H](C(=O)OC)[C@@]12C.
What is the InChIKey of tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is DRENBQZKKCBZMZ-HJOLGYEBSA-N. The full InChI is InChI=1S/C18H22O10/c1-17-7(13(21)25-3)11(19)9(15(23)27-5)18(17,2)10(16(24)28-6)12(20)8(17)14(22)26-4/h7,10,19-20H,1-6H3/t7-,10-,17+,18-/m1/s1.
What are the key properties of tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 398.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,3aR,4R,6aR)-2,5-dihydroxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 139060408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).