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

C16H18O10 — CID 54715751

IUPACtetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2C(C(=O)OC)=C(O)[C@H](C(=O)OC)[C@@H]12
InChIInChI=1S/C16H18O10/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/h5-7,10,17-18H,1-4H3/t5-,6+,7+,10+/m0/s1
InChIKeyJUEJDJDJLNTBRF-MPXCPUAZSA-N
MW370.31 g/mol
LogP-0.21
Rot. Bonds4

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

tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 54715751) has the molecular formula C16H18O10 and a molecular weight of 370.31 g/mol. Its IUPAC name is tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
PubChem CID54715751
Molecular FormulaC16H18O10
Molecular Weight370.31 g/mol
Exact Mass370.09
IUPAC Nametetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2C(C(=O)OC)=C(O)[C@H](C(=O)OC)[C@@H]12
InChIInChI=1S/C16H18O10/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/h5-7,10,17-18H,1-4H3/t5-,6+,7+,10+/m0/s1
InChIKeyJUEJDJDJLNTBRF-MPXCPUAZSA-N
XLogP-0.21
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 5-0.21
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

CID 54676013
CID 54676013
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
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 (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-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

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (CID 54715751) is tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2C(C(=O)OC)=C(O)[C@H](C(=O)OC)[C@@H]12.
What is the InChIKey of tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is JUEJDJDJLNTBRF-MPXCPUAZSA-N. The full InChI is InChI=1S/C16H18O10/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/h5-7,10,17-18H,1-4H3/t5-,6+,7+,10+/m0/s1.
What are the key properties of tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 370.31 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,3aS,4R,6aS)-2,5-dihydroxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 54715751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).