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

C20H26O10 — CID 139060410

IUPACtetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(OC)[C@H](C(=O)OC)[C@@]2(C)C(C(=O)OC)=C(OC)[C@H](C(=O)OC)[C@@]12C
InChIInChI=1S/C20H26O10/c1-19-9(15(21)27-5)13(25-3)11(17(23)29-7)20(19,2)12(18(24)30-8)14(26-4)10(19)16(22)28-6/h9,12H,1-8H3/t9-,12-,19+,20-/m1/s1
InChIKeyLYQLAKSUFWPGCX-AQZQYTFCSA-N
MW426.42 g/mol
LogP0.75
Rot. Bonds6

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

tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 139060410) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
PubChem CID139060410
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Nametetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(OC)[C@H](C(=O)OC)[C@@]2(C)C(C(=O)OC)=C(OC)[C@H](C(=O)OC)[C@@]12C
InChIInChI=1S/C20H26O10/c1-19-9(15(21)27-5)13(25-3)11(17(23)29-7)20(19,2)12(18(24)30-8)14(26-4)10(19)16(22)28-6/h9,12H,1-8H3/t9-,12-,19+,20-/m1/s1
InChIKeyLYQLAKSUFWPGCX-AQZQYTFCSA-N
XLogP0.75
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
Tetratert-butyl 14,17-dimethoxytricyclo[10.3.3.01,12]octadeca-13,16-diene-13,15,16,18-tetracarboxylate
CID 366353
Tetramethyl 2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 54679338
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
Tetramethyl cis,cis-3,7-dihydroxy-1,5-dimethylbicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 139060408
Tetramethyl cis,cis-3,7-dimethoxybicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 139060409
Tetramethyl cis,cis-3,7-diacetoxybicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 139060411
tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 155930446

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate (CID 139060410) is tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate is COC(=O)C1=C(OC)[C@H](C(=O)OC)[C@@]2(C)C(C(=O)OC)=C(OC)[C@H](C(=O)OC)[C@@]12C.
What is the InChIKey of tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is LYQLAKSUFWPGCX-AQZQYTFCSA-N. The full InChI is InChI=1S/C20H26O10/c1-19-9(15(21)27-5)13(25-3)11(17(23)29-7)20(19,2)12(18(24)30-8)14(26-4)10(19)16(22)28-6/h9,12H,1-8H3/t9-,12-,19+,20-/m1/s1.
What are the key properties of tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate?
tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 426.42 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,3aR,4R,6aR)-2,5-dimethoxy-3a,6a-dimethyl-1,4-dihydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 139060410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).