(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane

C30H58O16 — CID 162880540

IUPAC(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane
SMILESCOC[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@H](O[C@@H]2O[C@@H]([C@@H](COC)OC)[C@H](OC)[C@H]2OC)[C@H]1OC)[C@@H](OC)[C@@H](COC)OC
InChIInChI=1S/C30H58O16/c1-31-13-17(35-5)21(38-8)23(18(36-6)14-32-2)44-29-28(42-12)26(22(39-9)20(43-29)16-34-4)46-30-27(41-11)25(40-10)24(45-30)19(37-7)15-33-3/h17-30H,13-16H2,1-12H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+/m1/s1
InChIKeyZQHHOGRMXOWTBF-YRXYDENBSA-N
MW674.78 g/mol
LogP-0.09
Rot. Bonds24

About (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane

(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane (PubChem CID 162880540) has the molecular formula C30H58O16 and a molecular weight of 674.78 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane
PubChem CID162880540
Molecular FormulaC30H58O16
Molecular Weight674.78 g/mol
Exact Mass674.37
IUPAC Name(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane
SMILESCOC[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@H](O[C@@H]2O[C@@H]([C@@H](COC)OC)[C@H](OC)[C@H]2OC)[C@H]1OC)[C@@H](OC)[C@@H](COC)OC
InChIInChI=1S/C30H58O16/c1-31-13-17(35-5)21(38-8)23(18(36-6)14-32-2)44-29-28(42-12)26(22(39-9)20(43-29)16-34-4)46-30-27(41-11)25(40-10)24(45-30)19(37-7)15-33-3/h17-30H,13-16H2,1-12H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+/m1/s1
InChIKeyZQHHOGRMXOWTBF-YRXYDENBSA-N
XLogP-0.09
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane with MolForge

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Related Compounds

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CID 31340
1-Kestose
CID 440080
Raffinose
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Sucrose Acetate Isobutyrate
CID 31339
(+)-Melezitose
CID 92817
Methylcellulose (4000 cps)
CID 51063134
6-Kestose
CID 9914062
Neokestose
CID 14282017
GlyTouCan:G32129SC
CID 10542
Saccharose octaacetate
CID 219904
GlyTouCan:G65859HT
CID 219993
beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, tetraacetate
CID 140906

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane?
The IUPAC name of (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane (CID 162880540) is (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane.
What is the SMILES notation for (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane?
The canonical SMILES for (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane is COC[C@H](OC)[C@@H](O[C@H]1O[C@H](COC)[C@H](OC)[C@H](O[C@@H]2O[C@@H]([C@@H](COC)OC)[C@H](OC)[C@H]2OC)[C@H]1OC)[C@@H](OC)[C@@H](COC)OC.
What is the InChIKey of (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane?
The InChIKey is ZQHHOGRMXOWTBF-YRXYDENBSA-N. The full InChI is InChI=1S/C30H58O16/c1-31-13-17(35-5)21(38-8)23(18(36-6)14-32-2)44-29-28(42-12)26(22(39-9)20(43-29)16-34-4)46-30-27(41-11)25(40-10)24(45-30)19(37-7)15-33-3/h17-30H,13-16H2,1-12H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane?
(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane has a molecular weight of 674.78 g/mol, XLogP of -0.09, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S)-5-[(1R)-1,2-dimethoxyethyl]-3,4-dimethoxyoxolan-2-yl]oxy-3,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentamethoxyhexan-3-yl]oxyoxane is sourced from PubChem (CID 162880540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).