methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate

C25H29NO11 — CID 77394145

IUPACmethyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc12
InChIInChI=1S/C25H29NO11/c1-13(27)33-12-20-22(34-14(2)28)23(35-15(3)29)24(36-16(4)30)25(37-20)26-11-17(10-21(31)32-5)18-8-6-7-9-19(18)26/h6-9,11,20,22-25H,10,12H2,1-5H3
InChIKeyPSRKDFMNBSXDOW-UHFFFAOYSA-N
MW519.50 g/mol
LogP1.61
Rot. Bonds8

About methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate

methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate (PubChem CID 77394145) has the molecular formula C25H29NO11 and a molecular weight of 519.50 g/mol. Its IUPAC name is methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
PubChem CID77394145
Molecular FormulaC25H29NO11
Molecular Weight519.50 g/mol
Exact Mass519.17
IUPAC Namemethyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc12
InChIInChI=1S/C25H29NO11/c1-13(27)33-12-20-22(34-14(2)28)23(35-15(3)29)24(36-16(4)30)25(37-20)26-11-17(10-21(31)32-5)18-8-6-7-9-19(18)26/h6-9,11,20,22-25H,10,12H2,1-5H3
InChIKeyPSRKDFMNBSXDOW-UHFFFAOYSA-N
XLogP1.61
TPSA145.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate with MolForge

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Related Compounds

1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 46930491
[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
CID 71086492
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 90298193
[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate
CID 123306702
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 67199097
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
CID 86633130
[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147468
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-chlorobenzoyl)indol-1-yl]oxan-2-yl]methyl acetate
CID 67198660
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate
CID 132507378
[(2R,3R,4S,5R,6S)-6-[(E)-C-[(1-acetylindol-3-yl)methyl]-N-hydroxycarbonimidoyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 11767023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate (CID 77394145) is methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate is COC(=O)Cc1cn(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2ccccc12.
What is the InChIKey of methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate?
The InChIKey is PSRKDFMNBSXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO11/c1-13(27)33-12-20-22(34-14(2)28)23(35-15(3)29)24(36-16(4)30)25(37-20)26-11-17(10-21(31)32-5)18-8-6-7-9-19(18)26/h6-9,11,20,22-25H,10,12H2,1-5H3.
What are the key properties of methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate?
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate has a molecular weight of 519.50 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate is sourced from PubChem (CID 77394145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).