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

C10H16O6 — CID 53389258

IUPACdimethyl (1S,2S,4S,5S)-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-/m0/s1
InChIKeyICVNZKRWDVXSLF-XAMCCFCMSA-N
MW232.23 g/mol
LogP-0.92
Rot. Bonds2

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

dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate (PubChem CID 53389258) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate
PubChem CID53389258
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namedimethyl (1S,2S,4S,5S)-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-/m0/s1
InChIKeyICVNZKRWDVXSLF-XAMCCFCMSA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate (CID 53389258) is dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4S,5S)-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 (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate?
The InChIKey is ICVNZKRWDVXSLF-XAMCCFCMSA-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-/m0/s1.
What are the key properties of dimethyl (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate?
dimethyl (1S,2S,4S,5S)-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 (1S,2S,4S,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 53389258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).