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

C21H29NO8 — CID 102409191

IUPAC2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione
SMILESCOC[C@H]1O[C@@H](CCCON2C(=O)c3ccccc3C2=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C21H29NO8/c1-25-12-16-18(27-3)19(28-4)17(26-2)15(30-16)10-7-11-29-22-20(23)13-8-5-6-9-14(13)21(22)24/h5-6,8-9,15-19H,7,10-12H2,1-4H3/t15-,16+,17+,18+,19+/m0/s1
InChIKeyANSGYQYRPHMADY-UURKPOQGSA-N
MW423.46 g/mol
LogP1.45
Rot. Bonds10

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

2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione (PubChem CID 102409191) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione
PubChem CID102409191
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione
SMILESCOC[C@H]1O[C@@H](CCCON2C(=O)c3ccccc3C2=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C21H29NO8/c1-25-12-16-18(27-3)19(28-4)17(26-2)15(30-16)10-7-11-29-22-20(23)13-8-5-6-9-14(13)21(22)24/h5-6,8-9,15-19H,7,10-12H2,1-4H3/t15-,16+,17+,18+,19+/m0/s1
InChIKeyANSGYQYRPHMADY-UURKPOQGSA-N
XLogP1.45
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropoxy]isoindole-1,3-dione
CID 102320499
methane;2-[3-(3-methoxypropylamino)propoxy]isoindole-1,3-dione
CID 159790407
2-[3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propoxy]isoindole-1,3-dione
CID 101241816
4-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butan-1-ol
CID 102320502
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
2-[(2R,3S,4R,5R,6R)-6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetic acid
CID 102284389
3,4,5-trimethoxy-2-(methoxymethyl)-6-(4-methylphenyl)oxane
CID 59847084
2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione
CID 177280083
2-[3-(propylamino)propoxy]isoindole-1,3-dione
CID 59259670
[(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
N-diphenoxyphosphoryl-1-[(2R,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]methanamine
CID 10983685

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione (CID 102409191) is 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione is COC[C@H]1O[C@@H](CCCON2C(=O)c3ccccc3C2=O)[C@@H](OC)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione?
The InChIKey is ANSGYQYRPHMADY-UURKPOQGSA-N. The full InChI is InChI=1S/C21H29NO8/c1-25-12-16-18(27-3)19(28-4)17(26-2)15(30-16)10-7-11-29-22-20(23)13-8-5-6-9-14(13)21(22)24/h5-6,8-9,15-19H,7,10-12H2,1-4H3/t15-,16+,17+,18+,19+/m0/s1.
What are the key properties of 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione?
2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione has a molecular weight of 423.46 g/mol, XLogP of 1.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]propoxy]isoindole-1,3-dione is sourced from PubChem (CID 102409191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).