3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal

C29H54O16 — CID 560353

IUPAC3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal
SMILESCOCC(OC)C(OC)C(OC1OC(COC)C(OC2OC(COC)C(OC)C(OC)C2OC)C(OC)C1OC)C(C=O)OC
InChIInChI=1S/C29H54O16/c1-31-13-17(35-5)20(36-6)22(16(12-30)34-4)44-29-27(41-11)25(39-9)23(19(43-29)15-33-3)45-28-26(40-10)24(38-8)21(37-7)18(42-28)14-32-2/h12,16-29H,13-15H2,1-11H3
InChIKeyIMCZVNUZPZRBMS-UHFFFAOYSA-N
MW658.73 g/mol
LogP-0.54
Rot. Bonds22

About 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal

3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal (PubChem CID 560353) has the molecular formula C29H54O16 and a molecular weight of 658.73 g/mol. Its IUPAC name is 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal.

Molecular Properties

Compound Name3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal
PubChem CID560353
Molecular FormulaC29H54O16
Molecular Weight658.73 g/mol
Exact Mass658.34
IUPAC Name3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal
SMILESCOCC(OC)C(OC)C(OC1OC(COC)C(OC2OC(COC)C(OC)C(OC)C2OC)C(OC)C1OC)C(C=O)OC
InChIInChI=1S/C29H54O16/c1-31-13-17(35-5)20(36-6)22(16(12-30)34-4)44-29-27(41-11)25(39-9)23(19(43-29)15-33-3)45-28-26(40-10)24(38-8)21(37-7)18(42-28)14-32-2/h12,16-29H,13-15H2,1-11H3
InChIKeyIMCZVNUZPZRBMS-UHFFFAOYSA-N
XLogP-0.54
TPSA155.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal?
The IUPAC name of 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal (CID 560353) is 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal.
What is the SMILES notation for 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal?
The canonical SMILES for 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal is COCC(OC)C(OC)C(OC1OC(COC)C(OC2OC(COC)C(OC)C(OC)C2OC)C(OC)C1OC)C(C=O)OC.
What is the InChIKey of 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal?
The InChIKey is IMCZVNUZPZRBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O16/c1-31-13-17(35-5)20(36-6)22(16(12-30)34-4)44-29-27(41-11)25(39-9)23(19(43-29)15-33-3)45-28-26(40-10)24(38-8)21(37-7)18(42-28)14-32-2/h12,16-29H,13-15H2,1-11H3.
What are the key properties of 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal?
3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal has a molecular weight of 658.73 g/mol, XLogP of -0.54, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dimethoxy-6-(methoxymethyl)-5-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetramethoxyhexanal is sourced from PubChem (CID 560353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).