(2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal

C29H54O16 — CID 101276882

IUPAC(2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
SMILESCOC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@@H](OC)[C@@H](OC)[C@H](OC)[C@H](C=O)OC)[C@H](OC)[C@@H](OC)[C@H]2OC)[C@H](OC)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C29H54O16/c1-31-13-18-22(36-6)24(38-8)26(40-10)29(44-18)43-15-19-23(37-7)25(39-9)27(41-11)28(45-19)42-14-17(33-3)21(35-5)20(34-4)16(12-30)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
InChIKeyKILPSIXTALOEIK-NMIUKVSQSA-N
MW658.73 g/mol
LogP-0.54
Rot. Bonds22

About (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal

(2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal (PubChem CID 101276882) has the molecular formula C29H54O16 and a molecular weight of 658.73 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
PubChem CID101276882
Molecular FormulaC29H54O16
Molecular Weight658.73 g/mol
Exact Mass658.34
IUPAC Name(2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
SMILESCOC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@@H](OC)[C@@H](OC)[C@H](OC)[C@H](C=O)OC)[C@H](OC)[C@@H](OC)[C@H]2OC)[C@H](OC)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C29H54O16/c1-31-13-18-22(36-6)24(38-8)26(40-10)29(44-18)43-15-19-23(37-7)25(39-9)27(41-11)28(45-19)42-14-17(33-3)21(35-5)20(34-4)16(12-30)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
InChIKeyKILPSIXTALOEIK-NMIUKVSQSA-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'}

Analyze (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal (CID 101276882) is (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal is COC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@@H](OC)[C@@H](OC)[C@H](OC)[C@H](C=O)OC)[C@H](OC)[C@@H](OC)[C@H]2OC)[C@H](OC)[C@@H](OC)[C@H]1OC.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal?
The InChIKey is KILPSIXTALOEIK-NMIUKVSQSA-N. The full InChI is InChI=1S/C29H54O16/c1-31-13-18-22(36-6)24(38-8)26(40-10)29(44-18)43-15-19-23(37-7)25(39-9)27(41-11)28(45-19)42-14-17(33-3)21(35-5)20(34-4)16(12-30)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)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal?
(2R,3S,4R,5R)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal 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)-2,3,4,5-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal is sourced from PubChem (CID 101276882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).