tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate

C18H22O10 — CID 91276551

IUPACtetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(OC)C(C(=O)OC)[C@H]2C(C(=O)OC)=C(OC)[C@H](C(=O)OC)[C@@H]12
InChIInChI=1S/C18H22O10/c1-23-13-9(15(19)25-3)7-8(10(13)16(20)26-4)12(18(22)28-6)14(24-2)11(7)17(21)27-5/h7-9,12H,1-6H3/t7-,8+,9+,12?/m0/s1
InChIKeyBJRKFYPMEUWFNQ-QPFYHTCHSA-N
MW398.36 g/mol
LogP-0.03
Rot. Bonds6

About tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate

tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 91276551) has the molecular formula C18H22O10 and a molecular weight of 398.36 g/mol. Its IUPAC name is tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
PubChem CID91276551
Molecular FormulaC18H22O10
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC Nametetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(OC)C(C(=O)OC)[C@H]2C(C(=O)OC)=C(OC)[C@H](C(=O)OC)[C@@H]12
InChIInChI=1S/C18H22O10/c1-23-13-9(15(19)25-3)7-8(10(13)16(20)26-4)12(18(22)28-6)14(24-2)11(7)17(21)27-5/h7-9,12H,1-6H3/t7-,8+,9+,12?/m0/s1
InChIKeyBJRKFYPMEUWFNQ-QPFYHTCHSA-N
XLogP-0.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 5-0.03
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 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-dimethoxy-1,5-dimethylbicyclo[3.3.0]octa-2,6-diene-2,4-exo,6,8-exo-tetracarboxylate
CID 139060410
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 (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (CID 91276551) is tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is COC(=O)C1=C(OC)C(C(=O)OC)[C@H]2C(C(=O)OC)=C(OC)[C@H](C(=O)OC)[C@@H]12.
What is the InChIKey of tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is BJRKFYPMEUWFNQ-QPFYHTCHSA-N. The full InChI is InChI=1S/C18H22O10/c1-23-13-9(15(19)25-3)7-8(10(13)16(20)26-4)12(18(22)28-6)14(24-2)11(7)17(21)27-5/h7-9,12H,1-6H3/t7-,8+,9+,12?/m0/s1.
What are the key properties of tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 398.36 g/mol, XLogP of -0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (3aS,4R,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 91276551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).