(2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal

C23H42O13 — CID 101286051

IUPAC(2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal
SMILESCOC[C@@H](O[C@@H]1OC[C@@H](OC)[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H]1OC)[C@H](OC)[C@H](C=O)OC
InChIInChI=1S/C23H42O13/c1-25-10-16(17(29-5)13(9-24)26-2)35-22-21(32-8)19(15(28-4)12-33-22)36-23-20(31-7)18(30-6)14(27-3)11-34-23/h9,13-23H,10-12H2,1-8H3/t13-,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-/m0/s1
InChIKeyRFTPMDGKTJFODW-YJFQYJGHSA-N
MW526.58 g/mol
LogP-0.58
Rot. Bonds16

About (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal

(2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal (PubChem CID 101286051) has the molecular formula C23H42O13 and a molecular weight of 526.58 g/mol. Its IUPAC name is (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal.

Molecular Properties

Compound Name(2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal
PubChem CID101286051
Molecular FormulaC23H42O13
Molecular Weight526.58 g/mol
Exact Mass526.26
IUPAC Name(2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal
SMILESCOC[C@@H](O[C@@H]1OC[C@@H](OC)[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H]1OC)[C@H](OC)[C@H](C=O)OC
InChIInChI=1S/C23H42O13/c1-25-10-16(17(29-5)13(9-24)26-2)35-22-21(32-8)19(15(28-4)12-33-22)36-23-20(31-7)18(30-6)14(27-3)11-34-23/h9,13-23H,10-12H2,1-8H3/t13-,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-/m0/s1
InChIKeyRFTPMDGKTJFODW-YJFQYJGHSA-N
XLogP-0.58
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal?
The IUPAC name of (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal (CID 101286051) is (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal.
What is the SMILES notation for (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal?
The canonical SMILES for (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal is COC[C@@H](O[C@@H]1OC[C@@H](OC)[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H]1OC)[C@H](OC)[C@H](C=O)OC.
What is the InChIKey of (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal?
The InChIKey is RFTPMDGKTJFODW-YJFQYJGHSA-N. The full InChI is InChI=1S/C23H42O13/c1-25-10-16(17(29-5)13(9-24)26-2)35-22-21(32-8)19(15(28-4)12-33-22)36-23-20(31-7)18(30-6)14(27-3)11-34-23/h9,13-23H,10-12H2,1-8H3/t13-,14+,15+,16+,17+,18-,19-,20+,21+,22-,23-/m0/s1.
What are the key properties of (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal?
(2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal has a molecular weight of 526.58 g/mol, XLogP of -0.58, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[(2S,3R,4S,5R)-3,5-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trimethoxypentanal is sourced from PubChem (CID 101286051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).