[(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate

C17H22O3 — CID 102163410

IUPAC[(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate
SMILESCC(=O)OC1=C2CCCC[C@@]23C=C[C@]2(CCCC[C@@H]12)O3
InChIInChI=1S/C17H22O3/c1-12(18)19-15-13-6-2-4-8-16(13)10-11-17(20-16)9-5-3-7-14(15)17/h10-11,13H,2-9H2,1H3/t13-,16-,17+/m0/s1
InChIKeyUQTYQBIYYPKZEB-RRQGHBQHSA-N
MW274.36 g/mol
LogP3.65
Rot. Bonds1

About [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate

[(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate (PubChem CID 102163410) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate.

Molecular Properties

Compound Name[(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate
PubChem CID102163410
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate
SMILESCC(=O)OC1=C2CCCC[C@@]23C=C[C@]2(CCCC[C@@H]12)O3
InChIInChI=1S/C17H22O3/c1-12(18)19-15-13-6-2-4-8-16(13)10-11-17(20-16)9-5-3-7-14(15)17/h10-11,13H,2-9H2,1H3/t13-,16-,17+/m0/s1
InChIKeyUQTYQBIYYPKZEB-RRQGHBQHSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,6S,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate
CID 102105212
[(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate
CID 102163404
[(1S,6R,9R)-8-propyl-12-oxatricyclo[7.2.1.01,6]dodeca-7,10-dien-7-yl] acetate
CID 135023346
(1S,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
CID 12046337
(1S,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
CID 12046338
(1R,2S)-2,7'-dimethylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
CID 101088162
(1R,2S)-2-butyl-7'-methylspiro[cyclohexane-1,2'-pyrano[4,3-b]pyran]-5'-one
CID 101088163
[(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate
CID 102163408

Frequently Asked Questions

What is the IUPAC name of [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate?
The IUPAC name of [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate (CID 102163410) is [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate.
What is the SMILES notation for [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate?
The canonical SMILES for [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate is CC(=O)OC1=C2CCCC[C@@]23C=C[C@]2(CCCC[C@@H]12)O3.
What is the InChIKey of [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate?
The InChIKey is UQTYQBIYYPKZEB-RRQGHBQHSA-N. The full InChI is InChI=1S/C17H22O3/c1-12(18)19-15-13-6-2-4-8-16(13)10-11-17(20-16)9-5-3-7-14(15)17/h10-11,13H,2-9H2,1H3/t13-,16-,17+/m0/s1.
What are the key properties of [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate?
[(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-6,14-dien-7-yl] acetate is sourced from PubChem (CID 102163410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).