tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate

C14H20O8 — CID 102016488

IUPACtetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@@H](C(=O)OC)C[C@H]1C(=O)OC
InChIInChI=1S/C14H20O8/c1-19-11(15)7-5-9(13(17)21-3)10(14(18)22-4)6-8(7)12(16)20-2/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10-
InChIKeyWXORPFRDBYGNKY-FIRGSJFUSA-N
MW316.31 g/mol
LogP-0.06
Rot. Bonds4

About tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate (PubChem CID 102016488) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
PubChem CID102016488
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Nametetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@@H](C(=O)OC)C[C@H]1C(=O)OC
InChIInChI=1S/C14H20O8/c1-19-11(15)7-5-9(13(17)21-3)10(14(18)22-4)6-8(7)12(16)20-2/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10-
InChIKeyWXORPFRDBYGNKY-FIRGSJFUSA-N
XLogP-0.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
3-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 23208873
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
methyl 2,3-difluorocyclobutane-1-carboxylate
CID 175603308
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate?
The IUPAC name of tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate (CID 102016488) is tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@@H](C(=O)OC)C[C@H]1C(=O)OC.
What is the InChIKey of tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate?
The InChIKey is WXORPFRDBYGNKY-FIRGSJFUSA-N. The full InChI is InChI=1S/C14H20O8/c1-19-11(15)7-5-9(13(17)21-3)10(14(18)22-4)6-8(7)12(16)20-2/h7-10H,5-6H2,1-4H3/t7-,8+,9+,10-.
What are the key properties of tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate?
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate has a molecular weight of 316.31 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 102016488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).