2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione

C21H29NO9 — CID 102320499

IUPAC2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione
SMILESCOC[C@H]1O[C@H](OCCCON2C(=O)c3ccccc3C2=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C21H29NO9/c1-25-12-15-16(26-2)17(27-3)18(28-4)21(31-15)29-10-7-11-30-22-19(23)13-8-5-6-9-14(13)20(22)24/h5-6,8-9,15-18,21H,7,10-12H2,1-4H3/t15-,16-,17+,18+,21+/m1/s1
InChIKeyZIWCYJGBKQZDEX-QKIGPUQLSA-N
MW439.46 g/mol
LogP1.04
Rot. Bonds11

About 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione

2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione (PubChem CID 102320499) has the molecular formula C21H29NO9 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione
PubChem CID102320499
Molecular FormulaC21H29NO9
Molecular Weight439.46 g/mol
Exact Mass439.18
IUPAC Name2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione
SMILESCOC[C@H]1O[C@H](OCCCON2C(=O)c3ccccc3C2=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C21H29NO9/c1-25-12-15-16(26-2)17(27-3)18(28-4)21(31-15)29-10-7-11-30-22-19(23)13-8-5-6-9-14(13)20(22)24/h5-6,8-9,15-18,21H,7,10-12H2,1-4H3/t15-,16-,17+,18+,21+/m1/s1
InChIKeyZIWCYJGBKQZDEX-QKIGPUQLSA-N
XLogP1.04
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione
CID 102409191
(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-[2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]oxane
CID 101182912
2-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyethanol
CID 129030971
(2S,3R,4S,5R,6R)-2,4,5-trimethoxy-6-(methoxymethyl)-3-phenylmethoxyoxane
CID 70289541
(2R,3R,4S,5S,6R)-2,3,4,5-tetramethoxy-6-(methoxymethyl)oxane
CID 12900878
[(3R,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-6-[(3R,4S,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90690520
methane;2-[3-(3-methoxypropylamino)propoxy]isoindole-1,3-dione
CID 159790407
3,4,5-trimethoxy-2-(methoxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane
CID 91701485
2-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-6-(methoxymethyl)-2-(3-methylpentoxy)oxan-3-yl]naphtho[2,3-f]isoindole-1,3-dione
CID 102349712
[(3R,4S)-3-[(2S,5R,6S)-5-[(2R,5R,6S)-5-[(2S,4S,5R)-5-[(2R,4S,5R)-5-[(2S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-dimethoxyoxan-2-yl]methyl acetate
CID 88937272
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
(3S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-prop-2-enoxyoxane
CID 59039688

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione (CID 102320499) is 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione is COC[C@H]1O[C@H](OCCCON2C(=O)c3ccccc3C2=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione?
The InChIKey is ZIWCYJGBKQZDEX-QKIGPUQLSA-N. The full InChI is InChI=1S/C21H29NO9/c1-25-12-15-16(26-2)17(27-3)18(28-4)21(31-15)29-10-7-11-30-22-19(23)13-8-5-6-9-14(13)20(22)24/h5-6,8-9,15-18,21H,7,10-12H2,1-4H3/t15-,16-,17+,18+,21+/m1/s1.
What are the key properties of 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione?
2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione has a molecular weight of 439.46 g/mol, XLogP of 1.04, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione is sourced from PubChem (CID 102320499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).