[(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate

C13H20O6 — CID 101085323

IUPAC[(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)OC(=O)OC[C@H]2OC1(C)C
InChIInChI=1S/C13H20O6/c1-8(14)17-9-5-6-13(4)10(18-12(9,2)3)7-16-11(15)19-13/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m1/s1
InChIKeySUPRJZUVIVFPIY-BREBYQMCSA-N
MW272.30 g/mol
LogP1.80
Rot. Bonds1

About [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate

[(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate (PubChem CID 101085323) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate.

Molecular Properties

Compound Name[(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate
PubChem CID101085323
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)OC(=O)OC[C@H]2OC1(C)C
InChIInChI=1S/C13H20O6/c1-8(14)17-9-5-6-13(4)10(18-12(9,2)3)7-16-11(15)19-13/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m1/s1
InChIKeySUPRJZUVIVFPIY-BREBYQMCSA-N
XLogP1.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate with MolForge

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Related Compounds

[4-Hydroxy-8-(2-hydroxyethyl)-2-(hydroxymethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 44304716
(4aR,7S,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 11162168
(4aR,7R,9aS)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 11415132
[(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
CID 101085318
[(2R)-2-acetyloxy-2-[(1S,3R,4S,5S)-4,5-diacetyloxy-1-methyl-2,7-dioxabicyclo[3.2.1]octan-3-yl]ethyl] acetate
CID 101261914
[(1R,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-1-trimethylsilyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511858
[(1S,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511861
2-[(2R,5S,9R)-2-butyl-2-[(1R)-1,2-diacetyloxyethyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl acetate
CID 134835974
[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
CID 134865621
[(4S,6R)-2,2-dimethoxy-6-(2-methylpropyl)oxan-4-yl] acetate
CID 134967116
[2,2-Dimethyl-6-(2-oxo-1,3-dioxolan-4-yl)oxan-3-yl] acetate
CID 135037768
(1S,3R,8S,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135067885

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate?
The IUPAC name of [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate (CID 101085323) is [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate.
What is the SMILES notation for [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate?
The canonical SMILES for [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)OC(=O)OC[C@H]2OC1(C)C.
What is the InChIKey of [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate?
The InChIKey is SUPRJZUVIVFPIY-BREBYQMCSA-N. The full InChI is InChI=1S/C13H20O6/c1-8(14)17-9-5-6-13(4)10(18-12(9,2)3)7-16-11(15)19-13/h9-10H,5-7H2,1-4H3/t9-,10-,13+/m1/s1.
What are the key properties of [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate?
[(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,9aS)-6,6,9a-trimethyl-2-oxo-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-7-yl] acetate is sourced from PubChem (CID 101085323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).