[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate

C17H22O5 — CID 10804590

IUPAC[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H]2OCC3=CC=C4CO[C@H]1[C@@H]4[C@@H]32
InChIInChI=1S/C17H22O5/c1-17(2,3)16(18)21-8-11-14-12-9(6-19-14)4-5-10-7-20-15(22-11)13(10)12/h4-5,11-15H,6-8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyYLNOWSWIXLZMBW-KHMAMNHCSA-N
MW306.36 g/mol
LogP1.83
Rot. Bonds2

About [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate

[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10804590) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate
PubChem CID10804590
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H]2OCC3=CC=C4CO[C@H]1[C@@H]4[C@@H]32
InChIInChI=1S/C17H22O5/c1-17(2,3)16(18)21-8-11-14-12-9(6-19-14)4-5-10-7-20-15(22-11)13(10)12/h4-5,11-15H,6-8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyYLNOWSWIXLZMBW-KHMAMNHCSA-N
XLogP1.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[[(1R,7aR)-7-ethyl-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-4,5-bis(2,2-dimethylpropanoyloxy)-2-ethyloxan-3-yl] 2,2-dimethylpropanoate
CID 46907546
[(1S,6S,7R,8S,9R,11S)-6,8-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl]methyl acetate
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(1R,4S,10R,12S,13R,14R)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-ene
CID 10584482
[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate
CID 10621703
8,8a,9,9a,10,10a-Hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl propanoate
CID 89813188
[(1S,4R,10S,12R,13S,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-en-12-yl]methyl 2,2-dimethylpropanoate
CID 10662589
tert-butyl-dimethyl-[[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methoxy]silane
CID 10735626
[(1S,4S,7R,10S,12R,13S,14R)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-12-yl]methyl 2,2-dimethylpropanoate
CID 10852319
[(1S,2R,3S,6R,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate
CID 101096001
[(1R,2S,7R,9S,14S,15S)-4,4-dimethyl-3,5,8,10-tetraoxatetracyclo[7.5.1.02,7.012,15]pentadec-12-en-14-yl] acetate
CID 102019719
[(1S,2R,3S,6S,9R)-3-acetyloxy-12,12-dimethyl-8,11,13-trioxatricyclo[7.4.0.02,6]tridec-4-en-5-yl]methyl acetate
CID 102019723
[(2E)-2-[(3aS,5S,6R,7aS)-5-acetyloxy-6-(acetyloxymethyl)-4,5,6,7a-tetrahydro-3aH-furo[2,3-b]pyran-3-ylidene]ethyl] acetate
CID 177514995

Frequently Asked Questions

What is the IUPAC name of [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate (CID 10804590) is [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H]2OCC3=CC=C4CO[C@H]1[C@@H]4[C@@H]32.
What is the InChIKey of [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YLNOWSWIXLZMBW-KHMAMNHCSA-N. The full InChI is InChI=1S/C17H22O5/c1-17(2,3)16(18)21-8-11-14-12-9(6-19-14)4-5-10-7-20-15(22-11)13(10)12/h4-5,11-15H,6-8H2,1-3H3/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate?
[(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 306.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,10S,12R,13R,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradeca-4,6-dien-12-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10804590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).