cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

C8H14O6 — CID 11229503

IUPACcis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1
InChIInChI=1S/C8H14O6/c1-14-7(12)8(13)2-4(9)6(11)5(10)3-8/h4-6,9-11,13H,2-3H2,1H3/t4-,5+,6?,8?
InChIKeyGBNSPDJKJDIAFT-FEPVLWDXSA-N
MW206.19 g/mol
LogP-2.23
Rot. Bonds1

About cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (PubChem CID 11229503) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
PubChem CID11229503
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Namecis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1
InChIInChI=1S/C8H14O6/c1-14-7(12)8(13)2-4(9)6(11)5(10)3-8/h4-6,9-11,13H,2-3H2,1H3/t4-,5+,6?,8?
InChIKeyGBNSPDJKJDIAFT-FEPVLWDXSA-N
XLogP-2.23
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Quinate
CID 6508
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
CID 1064
3-Dehydroquinic Acid
CID 439351
Npc248056
CID 1560034
Npc314558
CID 5460271
Npc47993
CID 37439
1,3,4-Trihydroxy-5-oxocyclohexane-1-carboxylic acid
CID 630
Methyl 3,4,5-trihydroxycyclohexane-1-carboxylate
CID 247580
Methyl (3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate
CID 10932637
Quinic acid tetraacetate
CID 11473864
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo(3.2.1)octan-7-one
CID 10125106
Methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 14314247

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (CID 11229503) is cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is COC(=O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1.
What is the InChIKey of cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The InChIKey is GBNSPDJKJDIAFT-FEPVLWDXSA-N. The full InChI is InChI=1S/C8H14O6/c1-14-7(12)8(13)2-4(9)6(11)5(10)3-8/h4-6,9-11,13H,2-3H2,1H3/t4-,5+,6?,8?.
What are the key properties of cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate has a molecular weight of 206.19 g/mol, XLogP of -2.23, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11229503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).