[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate

C22H27NO7 — CID 71086492

IUPAC[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(C)c3ccccc32)[C@H](OC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C22H27NO7/c1-12-10-23(18-9-7-6-8-17(12)18)22-21(29-16(5)26)20(28-15(4)25)13(2)19(30-22)11-27-14(3)24/h6-10,13,19-22H,11H2,1-5H3/t13?,19?,20?,21-,22?/m1/s1
InChIKeyZCEKZBGBWKITSI-FHWSVKTASA-N
MW417.46 g/mol
LogP2.91
Rot. Bonds5

About [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate

[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 71086492) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
PubChem CID71086492
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(C)c3ccccc32)[C@H](OC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C22H27NO7/c1-12-10-23(18-9-7-6-8-17(12)18)22-21(29-16(5)26)20(28-15(4)25)13(2)19(30-22)11-27-14(3)24/h6-10,13,19-22H,11H2,1-5H3/t13?,19?,20?,21-,22?/m1/s1
InChIKeyZCEKZBGBWKITSI-FHWSVKTASA-N
XLogP2.91
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate
CID 123306702
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[(4-ethylphenyl)-hydroxymethyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 90298193
[(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
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792087
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213

Frequently Asked Questions

What is the IUPAC name of [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate (CID 71086492) is [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cc(C)c3ccccc32)[C@H](OC(C)=O)C(OC(C)=O)C1C.
What is the InChIKey of [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is ZCEKZBGBWKITSI-FHWSVKTASA-N. The full InChI is InChI=1S/C22H27NO7/c1-12-10-23(18-9-7-6-8-17(12)18)22-21(29-16(5)26)20(28-15(4)25)13(2)19(30-22)11-27-14(3)24/h6-10,13,19-22H,11H2,1-5H3/t13?,19?,20?,21-,22?/m1/s1.
What are the key properties of [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate?
[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 417.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 71086492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).