methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

C19H32O11 — CID 6421209

IUPACmethyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOCC1OC(OC)C(OC2OC(C(=O)OC)=CC(OC)C2OC)C(OC)C1OC
InChIInChI=1S/C19H32O11/c1-21-9-12-13(23-3)15(25-5)16(18(27-7)29-12)30-19-14(24-4)10(22-2)8-11(28-19)17(20)26-6/h8,10,12-16,18-19H,9H2,1-7H3
InChIKeyXPHWRUKUMQGBQB-UHFFFAOYSA-N
MW436.45 g/mol
LogP-0.14
Rot. Bonds10

About methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate

methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 6421209) has the molecular formula C19H32O11 and a molecular weight of 436.45 g/mol. Its IUPAC name is methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID6421209
Molecular FormulaC19H32O11
Molecular Weight436.45 g/mol
Exact Mass436.19
IUPAC Namemethyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOCC1OC(OC)C(OC2OC(C(=O)OC)=CC(OC)C2OC)C(OC)C1OC
InChIInChI=1S/C19H32O11/c1-21-9-12-13(23-3)15(25-5)16(18(27-7)29-12)30-19-14(24-4)10(22-2)8-11(28-19)17(20)26-6/h8,10,12-16,18-19H,9H2,1-7H3
InChIKeyXPHWRUKUMQGBQB-UHFFFAOYSA-N
XLogP-0.14
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 6421209) is methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is COCC1OC(OC)C(OC2OC(C(=O)OC)=CC(OC)C2OC)C(OC)C1OC.
What is the InChIKey of methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is XPHWRUKUMQGBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O11/c1-21-9-12-13(23-3)15(25-5)16(18(27-7)29-12)30-19-14(24-4)10(22-2)8-11(28-19)17(20)26-6/h8,10,12-16,18-19H,9H2,1-7H3.
What are the key properties of methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate?
methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 436.45 g/mol, XLogP of -0.14, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethoxy-2-[2,4,5-trimethoxy-6-(methoxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 6421209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).