[8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate

C18H21NO7S — CID 633847

IUPAC[8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate
SMILESCC(=O)OC1C2CC3C(OC(C)=O)C(CC1N3S(=O)(=O)c1ccccc1)O2
InChIInChI=1S/C18H21NO7S/c1-10(20)24-17-13-8-16-18(25-11(2)21)14(9-15(17)26-16)19(13)27(22,23)12-6-4-3-5-7-12/h3-7,13-18H,8-9H2,1-2H3
InChIKeyADVWIINBSVVABT-UHFFFAOYSA-N
MW395.43 g/mol
LogP0.85
Rot. Bonds4

About [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate

[8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate (PubChem CID 633847) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate
PubChem CID633847
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate
SMILESCC(=O)OC1C2CC3C(OC(C)=O)C(CC1N3S(=O)(=O)c1ccccc1)O2
InChIInChI=1S/C18H21NO7S/c1-10(20)24-17-13-8-16-18(25-11(2)21)14(9-15(17)26-16)19(13)27(22,23)12-6-4-3-5-7-12/h3-7,13-18H,8-9H2,1-2H3
InChIKeyADVWIINBSVVABT-UHFFFAOYSA-N
XLogP0.85
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate with MolForge

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Related Compounds

(1S,3S,4S,5S,7S,8S)-6-(benzenesulfonyl)-4,8-diiodo-2-oxa-6-azatricyclo[3.3.1.13,7]decane
CID 22214551
(4aS,7aS)-5-(benzenesulfonyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-ol
CID 11056089
[(1R,3S,4R,5R)-7-oxo-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-4-yl] acetate
CID 139083431
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
9-(benzenesulfonyl)-4,5-dibromo-9-azabicyclo[6.1.0]nonane
CID 56688951
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
(3aS,5R,7aS)-1-(benzenesulfonyl)-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461111
(1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155558773
CID 87966251
CID 87966251
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(4S,6S)-4-hydroxy-6-phenyloxan-2-yl] acetate
CID 134833790

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate?
The IUPAC name of [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate (CID 633847) is [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate.
What is the SMILES notation for [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate?
The canonical SMILES for [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate is CC(=O)OC1C2CC3C(OC(C)=O)C(CC1N3S(=O)(=O)c1ccccc1)O2.
What is the InChIKey of [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate?
The InChIKey is ADVWIINBSVVABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-10(20)24-17-13-8-16-18(25-11(2)21)14(9-15(17)26-16)19(13)27(22,23)12-6-4-3-5-7-12/h3-7,13-18H,8-9H2,1-2H3.
What are the key properties of [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate?
[8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate has a molecular weight of 395.43 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-6-(benzenesulfonyl)-2-oxa-6-azatricyclo[3.3.1.13,7]decan-4-yl] acetate is sourced from PubChem (CID 633847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).