[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate

C22H25NO8 — CID 123306702

IUPAC[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(C=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C22H25NO8/c1-12-19(11-28-13(2)25)31-22(21(30-15(4)27)20(12)29-14(3)26)23-9-16(10-24)17-7-5-6-8-18(17)23/h5-10,12,19-22H,11H2,1-4H3
InChIKeyYISCEFLAUJYAPH-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.41
Rot. Bonds6

About [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate (PubChem CID 123306702) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate
PubChem CID123306702
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Name[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cc(C=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1C
InChIInChI=1S/C22H25NO8/c1-12-19(11-28-13(2)25)31-22(21(30-15(4)27)20(12)29-14(3)26)23-9-16(10-24)17-7-5-6-8-18(17)23/h5-10,12,19-22H,11H2,1-4H3
InChIKeyYISCEFLAUJYAPH-UHFFFAOYSA-N
XLogP2.41
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-4,5-diacetyloxy-3-methyl-6-(3-methylindol-1-yl)oxan-2-yl]methyl acetate
CID 71086492
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-formylindol-1-yl)oxan-3-yl] acetate
CID 50993297
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,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045363
1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 124526093
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67460990
[(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

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate (CID 123306702) is [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cc(C=O)c3ccccc32)C(OC(C)=O)C(OC(C)=O)C1C.
What is the InChIKey of [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate?
The InChIKey is YISCEFLAUJYAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8/c1-12-19(11-28-13(2)25)31-22(21(30-15(4)27)20(12)29-14(3)26)23-9-16(10-24)17-7-5-6-8-18(17)23/h5-10,12,19-22H,11H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate?
[4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate has a molecular weight of 431.44 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-(3-formylindol-1-yl)-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 123306702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).