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

C17H22O3 — CID 102163404

IUPAC[(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate
SMILESCC(=O)O[C@@]12C=C3CCCC[C@]34C=C[C@@]1(CCCC2)O4
InChIInChI=1S/C17H22O3/c1-13(18)19-17-9-5-4-8-16(17)11-10-15(20-16)7-3-2-6-14(15)12-17/h10-12H,2-9H2,1H3/t15-,16+,17-/m0/s1
InChIKeyZXSKRHJKGKEFMX-BBWFWOEESA-N
MW274.36 g/mol
LogP3.44
Rot. Bonds1

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

[(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate (PubChem CID 102163404) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate
PubChem CID102163404
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate
SMILESCC(=O)O[C@@]12C=C3CCCC[C@]34C=C[C@@]1(CCCC2)O4
InChIInChI=1S/C17H22O3/c1-13(18)19-17-9-5-4-8-16(17)11-10-15(20-16)7-3-2-6-14(15)12-17/h10-12H,2-9H2,1H3/t15-,16+,17-/m0/s1
InChIKeyZXSKRHJKGKEFMX-BBWFWOEESA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate?
The IUPAC name of [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate (CID 102163404) is [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate.
What is the SMILES notation for [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate?
The canonical SMILES for [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate is CC(=O)O[C@@]12C=C3CCCC[C@]34C=C[C@@]1(CCCC2)O4.
What is the InChIKey of [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate?
The InChIKey is ZXSKRHJKGKEFMX-BBWFWOEESA-N. The full InChI is InChI=1S/C17H22O3/c1-13(18)19-17-9-5-4-8-16(17)11-10-15(20-16)7-3-2-6-14(15)12-17/h10-12H,2-9H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate?
[(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,13S)-16-oxatetracyclo[11.2.1.01,6.08,13]hexadeca-7,14-dien-6-yl] acetate is sourced from PubChem (CID 102163404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).