methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate

C8H14O5 — CID 10702825

IUPACmethyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C8H14O5/c1-13-7(11)8(12)3-2-5(9)6(10)4-8/h5-6,9-10,12H,2-4H2,1H3/t5-,6+,8+/m0/s1
InChIKeyYPINFRCXOVFBJM-SHYZEUOFSA-N
MW190.19 g/mol
LogP-1.20
Rot. Bonds1

About methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate

methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate (PubChem CID 10702825) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate
PubChem CID10702825
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namemethyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C8H14O5/c1-13-7(11)8(12)3-2-5(9)6(10)4-8/h5-6,9-10,12H,2-4H2,1H3/t5-,6+,8+/m0/s1
InChIKeyYPINFRCXOVFBJM-SHYZEUOFSA-N
XLogP-1.20
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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 methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate (CID 10702825) is methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate is COC(=O)[C@@]1(O)CC[C@H](O)[C@H](O)C1.
What is the InChIKey of methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate?
The InChIKey is YPINFRCXOVFBJM-SHYZEUOFSA-N. The full InChI is InChI=1S/C8H14O5/c1-13-7(11)8(12)3-2-5(9)6(10)4-8/h5-6,9-10,12H,2-4H2,1H3/t5-,6+,8+/m0/s1.
What are the key properties of methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate?
methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate has a molecular weight of 190.19 g/mol, XLogP of -1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S)-1,3,4-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 10702825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).