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

C29H54O16 — CID 91699166

IUPAC6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal
SMILESCOCC1OC(OCC(OC)C(OC)C(OC)C(C=O)OC)C(OC)C(OC2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)C1OC
InChIInChI=1S/C29H54O16/c1-31-13-18-22(37-7)24(39-9)26(40-10)29(44-18)45-25-23(38-8)19(14-32-2)43-28(27(25)41-11)42-15-17(34-4)21(36-6)20(35-5)16(12-30)33-3/h12,16-29H,13-15H2,1-11H3/t16?,17?,18-,19?,20?,21?,22-,23?,24+,25?,26-,27?,28?,29?/m1/s1
InChIKeyNBBREQBRSGGDHB-QAYAMGBWSA-N
MW658.74 g/mol
LogP-0.54
Rot. Bonds22

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

6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal (PubChem CID 91699166) has the molecular formula C29H54O16 and a molecular weight of 658.74 g/mol. Its IUPAC name is 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal.

Molecular Properties

Compound Name6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal
PubChem CID91699166
Molecular FormulaC29H54O16
Molecular Weight658.74 g/mol
Exact Mass658.34
IUPAC Name6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal
SMILESCOCC1OC(OCC(OC)C(OC)C(OC)C(C=O)OC)C(OC)C(OC2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)C1OC
InChIInChI=1S/C29H54O16/c1-31-13-18-22(37-7)24(39-9)26(40-10)29(44-18)45-25-23(38-8)19(14-32-2)43-28(27(25)41-11)42-15-17(34-4)21(36-6)20(35-5)16(12-30)33-3/h12,16-29H,13-15H2,1-11H3/t16?,17?,18-,19?,20?,21?,22-,23?,24+,25?,26-,27?,28?,29?/m1/s1
InChIKeyNBBREQBRSGGDHB-QAYAMGBWSA-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 ≤ 500658.74
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal?
The IUPAC name of 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal (CID 91699166) is 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal.
What is the SMILES notation for 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal?
The canonical SMILES for 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal is COCC1OC(OCC(OC)C(OC)C(OC)C(C=O)OC)C(OC)C(OC2O[C@H](COC)[C@@H](OC)[C@H](OC)[C@H]2OC)C1OC.
What is the InChIKey of 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal?
The InChIKey is NBBREQBRSGGDHB-QAYAMGBWSA-N. The full InChI is InChI=1S/C29H54O16/c1-31-13-18-22(37-7)24(39-9)26(40-10)29(44-18)45-25-23(38-8)19(14-32-2)43-28(27(25)41-11)42-15-17(34-4)21(36-6)20(35-5)16(12-30)33-3/h12,16-29H,13-15H2,1-11H3/t16?,17?,18-,19?,20?,21?,22-,23?,24+,25?,26-,27?,28?,29?/m1/s1.
What are the key properties of 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal?
6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal has a molecular weight of 658.74 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 6-[3,5-dimethoxy-6-(methoxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,4,5-tetramethoxyhexanal is sourced from PubChem (CID 91699166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).