dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate

C10H16O6 — CID 67189287

IUPACdimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C10H16O6/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h5-8,11-12H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyICVNZKRWDVXSLF-KVFPUHGPSA-N
MW232.23 g/mol
LogP-0.92
Rot. Bonds2

About dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate

dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate (PubChem CID 67189287) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate
PubChem CID67189287
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namedimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C10H16O6/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h5-8,11-12H,3-4H2,1-2H3/t5-,6+,7-,8+
InChIKeyICVNZKRWDVXSLF-KVFPUHGPSA-N
XLogP-0.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,8aR,11S,12R,12aR)-11,12-dihydroxy-4-methyl-4,5,6,7,8,8a,10,11,12,12a-decahydro-1H-benzo[d]oxecine-2,9-dione
CID 52316124
Methyl 3,4,5-trihydroxycyclohexane-1-carboxylate
CID 247580
(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate
CID 21145100
cis-methyl (3R,5S)-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 46188180
4-Hydroxy-3,5-dimethoxycyclohexane-1-carboxylic acid
CID 149428703
(1R,2S,3R,4R,5R)-3,4-dihydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
CID 163190290
3,4-Dihydroxycyclohexanecarboxylic acid
CID 520625
(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
CID 5459768
Dimethyl (1s,2s,4s,5s)-4,5-Dihydroxycyclohexane-1,2-Dicarboxylate
CID 53389258
(1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid
CID 138857400
(1R,3S,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
CID 446888
(2s,4s,5r)-4,5-Dihydroxy-2-isopropyl-7-methyloctanoic acid
CID 56606541

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate (CID 67189287) is dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@H](O)[C@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate?
The InChIKey is ICVNZKRWDVXSLF-KVFPUHGPSA-N. The full InChI is InChI=1S/C10H16O6/c1-15-9(13)5-3-7(11)8(12)4-6(5)10(14)16-2/h5-8,11-12H,3-4H2,1-2H3/t5-,6+,7-,8+.
What are the key properties of dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate?
dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate has a molecular weight of 232.23 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,4S,5R)-4,5-dihydroxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 67189287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).