[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate

C23H29NO9 — CID 595511

IUPAC[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(N2CCCc3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H29NO9/c1-13(25)29-12-19-20(30-14(2)26)21(31-15(3)27)22(32-16(4)28)23(33-19)24-11-7-9-17-8-5-6-10-18(17)24/h5-6,8,10,19-23H,7,9,11-12H2,1-4H3
InChIKeyJIOXVEQZAZJKPU-UHFFFAOYSA-N
MW463.48 g/mol
LogP1.52
Rot. Bonds6

About [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate (PubChem CID 595511) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate
PubChem CID595511
Molecular FormulaC23H29NO9
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC Name[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(N2CCCc3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H29NO9/c1-13(25)29-12-19-20(30-14(2)26)21(31-15(3)27)22(32-16(4)28)23(33-19)24-11-7-9-17-8-5-6-10-18(17)24/h5-6,8,10,19-23H,7,9,11-12H2,1-4H3
InChIKeyJIOXVEQZAZJKPU-UHFFFAOYSA-N
XLogP1.52
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

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,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-benzyl-2H-imidazol-3-ium-2-id-1-yl)oxan-2-yl]methyl acetate
CID 139156671
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate
CID 154708146
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate
CID 4979471

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate (CID 595511) is [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(N2CCCc3ccccc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is JIOXVEQZAZJKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO9/c1-13(25)29-12-19-20(30-14(2)26)21(31-15(3)27)22(32-16(4)28)23(33-19)24-11-7-9-17-8-5-6-10-18(17)24/h5-6,8,10,19-23H,7,9,11-12H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 463.48 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 595511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).