[(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

C17H24O5 — CID 10662589

IUPAC[(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
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H]2OCC3=CC[C@H]4CO[C@H]1[C@@H]4[C@@H]32
InChIInChI=1S/C17H24O5/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/h5,9,11-15H,4,6-8H2,1-3H3/t9-,11+,12-,13+,14+,15-/m0/s1
InChIKeyCLNUBSUBANWCJH-IUCIJCHOSA-N
MW308.37 g/mol
LogP1.91
Rot. Bonds2

About [(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

[(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 (PubChem CID 10662589) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10662589
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(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
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H]2OCC3=CC[C@H]4CO[C@H]1[C@@H]4[C@@H]32
InChIInChI=1S/C17H24O5/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/h5,9,11-15H,4,6-8H2,1-3H3/t9-,11+,12-,13+,14+,15-/m0/s1
InChIKeyCLNUBSUBANWCJH-IUCIJCHOSA-N
XLogP1.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[[(1R,5R,7aR)-5-(2,2-dimethylpropanoyloxy)-7-methyl-3-oxo-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 46702678
[(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
CID 10545090
(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
(1R,7R,10R,12S,13S,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-ene
CID 10679881
8,8a,9,9a,10,10a-Hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl propanoate
CID 89813188
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxan-2-yl]methyl acetate
CID 9913122
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
CID 10005460
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4S)-4-propan-2-ylcyclohexen-1-yl]methoxy]oxan-2-yl]methyl acetate
CID 10323071
tert-butyl-dimethyl-[[(1S,4R,10S,12R,13S,14S)-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-6-en-12-yl]methoxy]silane
CID 10712080
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)C(=O)OC[C@H]1O[C@@H]2OCC3=CC[C@H]4CO[C@H]1[C@@H]4[C@@H]32.
What is the InChIKey of [(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?
The InChIKey is CLNUBSUBANWCJH-IUCIJCHOSA-N. The full InChI is InChI=1S/C17H24O5/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/h5,9,11-15H,4,6-8H2,1-3H3/t9-,11+,12-,13+,14+,15-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 308.37 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10662589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).