tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate

C16H16O10 — CID 92642845

IUPACtetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H]2C1=C(C(=O)OC)C(=O)[C@@H]2C(=O)OC
InChIInChI=1S/C16H16O10/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2/h5,7-8,17H,1-4H3/t5-,7+,8+/m0/s1
InChIKeyHPUFUNLPVKTEJA-UIISKDMLSA-N
MW368.29 g/mol
LogP-0.77
Rot. Bonds4

About tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate

tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate (PubChem CID 92642845) has the molecular formula C16H16O10 and a molecular weight of 368.29 g/mol. Its IUPAC name is tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate
PubChem CID92642845
Molecular FormulaC16H16O10
Molecular Weight368.29 g/mol
Exact Mass368.07
IUPAC Nametetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H]2C1=C(C(=O)OC)C(=O)[C@@H]2C(=O)OC
InChIInChI=1S/C16H16O10/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2/h5,7-8,17H,1-4H3/t5-,7+,8+/m0/s1
InChIKeyHPUFUNLPVKTEJA-UIISKDMLSA-N
XLogP-0.77
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate
CID 126960151
tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54688699
tetramethyl (3aS,4R,6aS)-2,5-diacetyloxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 90732237
methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate
CID 101063156
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3015856
tetramethyl 8,11-dihydroxytricyclo[4.3.3.01,6]dodeca-7,10-diene-7,9,10,12-tetracarboxylate
CID 117071054
methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
CID 13293789
dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate
CID 54690705
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
dimethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124925345
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate (CID 92642845) is tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate is COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H]2C1=C(C(=O)OC)C(=O)[C@@H]2C(=O)OC.
What is the InChIKey of tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate?
The InChIKey is HPUFUNLPVKTEJA-UIISKDMLSA-N. The full InChI is InChI=1S/C16H16O10/c1-23-13(19)7-5-6(9(11(7)17)15(21)25-3)10(16(22)26-4)12(18)8(5)14(20)24-2/h5,7-8,17H,1-4H3/t5-,7+,8+/m0/s1.
What are the key properties of tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate?
tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate has a molecular weight of 368.29 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 92642845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).