methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate

C10H16O6 — CID 76554597

IUPACmethyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate
SMILESCOCOC1CC(C(=O)OC)=CC(O)C1O
InChIInChI=1S/C10H16O6/c1-14-5-16-8-4-6(10(13)15-2)3-7(11)9(8)12/h3,7-9,11-12H,4-5H2,1-2H3
InChIKeyFVTZQDCKNPUMLK-UHFFFAOYSA-N
MW232.23 g/mol
LogP-0.80
Rot. Bonds4

About methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate

methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate (PubChem CID 76554597) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate
PubChem CID76554597
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namemethyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate
SMILESCOCOC1CC(C(=O)OC)=CC(O)C1O
InChIInChI=1S/C10H16O6/c1-14-5-16-8-4-6(10(13)15-2)3-7(11)9(8)12/h3,7-9,11-12H,4-5H2,1-2H3
InChIKeyFVTZQDCKNPUMLK-UHFFFAOYSA-N
XLogP-0.80
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,5R,6S)-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl] benzoate
CID 70020199
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
methyl (1R,5R,6R)-5-(methoxymethoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 15283971
ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
methyl (3S,4R,5R)-3-amino-4-hydroxy-5-(naphthalen-2-ylmethoxy)cyclohexene-1-carboxylate
CID 127049426
methyl (3aR,7aS)-2,2-diethyl-7-hydroxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 146399097
methyl 2-hydroxy-2,3-dihydrothiophene-4-carboxylate
CID 158414718
methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 155819717
methyl (3R,4S,5R)-3,5-dihydroxy-4-octadecanoyloxycyclohexene-1-carboxylate
CID 10895705
3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid
CID 131836363

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate (CID 76554597) is methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate is COCOC1CC(C(=O)OC)=CC(O)C1O.
What is the InChIKey of methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate?
The InChIKey is FVTZQDCKNPUMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-14-5-16-8-4-6(10(13)15-2)3-7(11)9(8)12/h3,7-9,11-12H,4-5H2,1-2H3.
What are the key properties of methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate?
methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate has a molecular weight of 232.23 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-5-(methoxymethoxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 76554597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).