tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate

C18H22O10 — CID 91088653

IUPACtetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C2(C)[C@@H](C(=O)OC)C(=O)C(C(=O)OC)C12C
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/h7-10H,1-6H3/t7-,8?,9?,10?,17?,18?/m1/s1
InChIKeyHRMSHTCEPBXNME-NPXQDAHZSA-N
MW398.36 g/mol
LogP-0.68
Rot. Bonds4

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

tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 91088653) has the molecular formula C18H22O10 and a molecular weight of 398.36 g/mol. Its IUPAC name is tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
PubChem CID91088653
Molecular FormulaC18H22O10
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC Nametetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C2(C)[C@@H](C(=O)OC)C(=O)C(C(=O)OC)C12C
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/h7-10H,1-6H3/t7-,8?,9?,10?,17?,18?/m1/s1
InChIKeyHRMSHTCEPBXNME-NPXQDAHZSA-N
XLogP-0.68
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3,4,6-Pentalenetetracarboxylic acid, octahydro-2,5-dioxo-, tetramethyl ester
CID 283933
Tetramethyl octahydropentalene-1,3,4,6-tetracarboxylate
CID 246441
methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163037433
2,2-Diethyl 5-oxo-octahydropentalene-2,2-dicarboxylate
CID 15647195
1,1,3-Cyclopentanetricarboxylic acid, 5-hexyl-4-oxo-, 1,1,3-trimethyl ester
CID 3085966
Tetramethyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 356035
Tetratert-butyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate
CID 366339
Tetratert-butyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 366341
Tetramethyl 3a-methyl-2,5-dioxooctahydro-1,3,4,6-pentalenetetracarboxylate
CID 366344
Tetramethyl 3a-methyl-2,5-dioxo-6a-propyloctahydro-1,3,4,6-pentalenetetracarboxylate
CID 366346
3a,6a-Dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylic acid
CID 366347
1H,4H-3a,6a-Propanopentalene-1,3,4,6-tetracarboxylic acid, tetrahydro-7-methyl-2,5-dioxo-, tetramethyl ester
CID 366352

Frequently Asked Questions

What is the IUPAC name of tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate (CID 91088653) is tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C2(C)[C@@H](C(=O)OC)C(=O)C(C(=O)OC)C12C.
What is the InChIKey of tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is HRMSHTCEPBXNME-NPXQDAHZSA-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/h7-10H,1-6H3/t7-,8?,9?,10?,17?,18?/m1/s1.
What are the key properties of tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate?
tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 398.36 g/mol, XLogP of -0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 91088653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).