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

C29H54O16 — CID 91699139

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

2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal (PubChem CID 91699139) has the molecular formula C29H54O16 and a molecular weight of 658.73 g/mol. Its IUPAC name is 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal.

Molecular Properties

• Compound Name: 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal
• PubChem CID: 91699139
• Molecular Formula: C29H54O16
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.34
• IUPAC Name: 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal
• SMILES: COCC(OC)C(OC)C(OC)C(C=O)OC1OC(COC)C(OC)C(OC)C1OC1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@@H]1OC
• InChI: InChI=1S/C29H54O16/c1-31-13-17(34-4)21(36-6)20(35-5)16(12-30)42-29-27(25(40-10)23(38-8)19(44-29)15-33-3)45-28-26(41-11)24(39-9)22(37-7)18(43-28)14-32-2/h12,16-29H,13-15H2,1-11H3/t16?,17?,18-,19?,20?,21?,22-,23?,24+,25?,26+,27?,28?,29?/m1/s1
• InChIKey: NFWMLHFVWBBMBT-QODFPNGCSA-N
• XLogP: -0.54
• TPSA: 155.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal?

The IUPAC name of 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal (CID 91699139) is 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal.

What is the SMILES notation for 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal?

The canonical SMILES for 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal is COCC(OC)C(OC)C(OC)C(C=O)OC1OC(COC)C(OC)C(OC)C1OC1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@@H]1OC.

What is the InChIKey of 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal?

The InChIKey is NFWMLHFVWBBMBT-QODFPNGCSA-N. The full InChI is InChI=1S/C29H54O16/c1-31-13-17(34-4)21(36-6)20(35-5)16(12-30)42-29-27(25(40-10)23(38-8)19(44-29)15-33-3)45-28-26(41-11)24(39-9)22(37-7)18(43-28)14-32-2/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 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal?

2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-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 2-[4,5-dimethoxy-6-(methoxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal is sourced from PubChem (CID 91699139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).