[(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

C17H26O7 — CID 102511861

IUPAC[(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
SMILESCC(=O)O[C@@H]1CC[C@@H]2O[C@@H]3COC(=O)O[C@@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C17H26O7/c1-10(18)21-13-6-5-11-12(23-16(13,2)3)7-8-17(4)14(22-11)9-20-15(19)24-17/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+,17-/m0/s1
InChIKeyMTPRRDMEKRSHGY-JQIDMEAISA-N
MW342.39 g/mol
LogP2.35
Rot. Bonds1

About [(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

[(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 (PubChem CID 102511861) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102511861
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1CC[C@@H]2O[C@@H]3COC(=O)O[C@@]3(C)CC[C@H]2OC1(C)C
InChIInChI=1S/C17H26O7/c1-10(18)21-13-6-5-11-12(23-16(13,2)3)7-8-17(4)14(22-11)9-20-15(19)24-17/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+,17-/m0/s1
InChIKeyMTPRRDMEKRSHGY-JQIDMEAISA-N
XLogP2.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 11058419
[(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
[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
CID 102511853
[(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
[(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
(1S,3R,8S,11R,14R)-14-hydroxy-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 134865654
(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 135010548
[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
(1S,3R,8S,11R)-13-methoxy-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135067886
(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135069536
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135069930

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1CC[C@@H]2O[C@@H]3COC(=O)O[C@@]3(C)CC[C@H]2OC1(C)C.
What is the InChIKey of [(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?
The InChIKey is MTPRRDMEKRSHGY-JQIDMEAISA-N. The full InChI is InChI=1S/C17H26O7/c1-10(18)21-13-6-5-11-12(23-16(13,2)3)7-8-17(4)14(22-11)9-20-15(19)24-17/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 342.39 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102511861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).