methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate

C13H22O12 — CID 118203152

IUPACmethyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate
SMILESCOC(=O)OCOC1C(O)C(O)C(OC)C(O)C1OCOC(=O)OC
InChIInChI=1S/C13H22O12/c1-19-9-6(14)7(15)10(22-4-24-12(17)20-2)11(8(9)16)23-5-25-13(18)21-3/h6-11,14-16H,4-5H2,1-3H3
InChIKeyBWJXGCWBJWMZMA-UHFFFAOYSA-N
MW370.31 g/mol
LogP-1.65
Rot. Bonds7

About methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate

methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate (PubChem CID 118203152) has the molecular formula C13H22O12 and a molecular weight of 370.31 g/mol. Its IUPAC name is methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate.

Molecular Properties

Compound Namemethyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate
PubChem CID118203152
Molecular FormulaC13H22O12
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC Namemethyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate
SMILESCOC(=O)OCOC1C(O)C(O)C(OC)C(O)C1OCOC(=O)OC
InChIInChI=1S/C13H22O12/c1-19-9-6(14)7(15)10(22-4-24-12(17)20-2)11(8(9)16)23-5-25-13(18)21-3/h6-11,14-16H,4-5H2,1-3H3
InChIKeyBWJXGCWBJWMZMA-UHFFFAOYSA-N
XLogP-1.65
TPSA159.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.31
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate?
The IUPAC name of methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate (CID 118203152) is methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate.
What is the SMILES notation for methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate?
The canonical SMILES for methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate is COC(=O)OCOC1C(O)C(O)C(OC)C(O)C1OCOC(=O)OC.
What is the InChIKey of methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate?
The InChIKey is BWJXGCWBJWMZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O12/c1-19-9-6(14)7(15)10(22-4-24-12(17)20-2)11(8(9)16)23-5-25-13(18)21-3/h6-11,14-16H,4-5H2,1-3H3.
What are the key properties of methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate?
methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate has a molecular weight of 370.31 g/mol, XLogP of -1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2,3,5-trihydroxy-4-methoxy-6-(methoxycarbonyloxymethoxy)cyclohexyl]oxymethyl carbonate is sourced from PubChem (CID 118203152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).