methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

C8H14O6 — CID 14314247

IUPACmethyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)CC(O)C(O)C(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
InChIKeyGBNSPDJKJDIAFT-UHFFFAOYSA-N
MW206.19 g/mol
LogP-2.23
Rot. Bonds1

About methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate

methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (PubChem CID 14314247) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
PubChem CID14314247
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Namemethyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(O)CC(O)C(O)C(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
InChIKeyGBNSPDJKJDIAFT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate (CID 14314247) is methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is COC(=O)C1(O)CC(O)C(O)C(O)C1.
What is the InChIKey of methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
The InChIKey is GBNSPDJKJDIAFT-UHFFFAOYSA-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.
What are the key properties of methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate?
methyl 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 methyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 14314247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).