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

C29H54O16 — CID 101286055

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

(2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal (PubChem CID 101286055) has the molecular formula C29H54O16 and a molecular weight of 658.73 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,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: (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal
• PubChem CID: 101286055
• Molecular Formula: C29H54O16
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.34
• IUPAC Name: (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal
• SMILES: COC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H](C=O)[C@@H](OC)[C@H](OC)[C@@H](COC)OC)O[C@H](COC)[C@@H](OC)[C@@H]2OC)[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+/m0/s1
• InChIKey: NFWMLHFVWBBMBT-YJBNZSKOSA-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 (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,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 (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal (CID 101286055) is (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,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 (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,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 (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetramethoxyhexanal is COC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H](C=O)[C@@H](OC)[C@H](OC)[C@@H](COC)OC)O[C@H](COC)[C@@H](OC)[C@@H]2OC)[C@H](OC)[C@@H](OC)[C@@H]1OC.

What is the InChIKey of (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,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-YJBNZSKOSA-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+/m0/s1.

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

(2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,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 (2R,3S,4R,5R)-2-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-6-(methoxymethyl)-3-[(2S,3R,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 101286055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).