[(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate

C16H20O3 — CID 102163408

IUPAC[(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate
SMILESCC(=O)OC1=C2CCCC[C@]23C=C[C@@]2(CCC[C@@H]12)O3
InChIInChI=1S/C16H20O3/c1-11(17)18-14-12-5-2-3-7-15(12)9-10-16(19-15)8-4-6-13(14)16/h9-10,13H,2-8H2,1H3/t13-,15-,16+/m0/s1
InChIKeyXOVFUNAJOBAGHQ-CWRNSKLLSA-N
MW260.33 g/mol
LogP3.26
Rot. Bonds1

About [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate

[(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate (PubChem CID 102163408) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate
PubChem CID102163408
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name[(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate
SMILESCC(=O)OC1=C2CCCC[C@]23C=C[C@@]2(CCC[C@@H]12)O3
InChIInChI=1S/C16H20O3/c1-11(17)18-14-12-5-2-3-7-15(12)9-10-16(19-15)8-4-6-13(14)16/h9-10,13H,2-8H2,1H3/t13-,15-,16+/m0/s1
InChIKeyXOVFUNAJOBAGHQ-CWRNSKLLSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.26
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,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate?
The IUPAC name of [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate (CID 102163408) is [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate.
What is the SMILES notation for [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate?
The canonical SMILES for [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate is CC(=O)OC1=C2CCCC[C@]23C=C[C@@]2(CCC[C@@H]12)O3.
What is the InChIKey of [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate?
The InChIKey is XOVFUNAJOBAGHQ-CWRNSKLLSA-N. The full InChI is InChI=1S/C16H20O3/c1-11(17)18-14-12-5-2-3-7-15(12)9-10-16(19-15)8-4-6-13(14)16/h9-10,13H,2-8H2,1H3/t13-,15-,16+/m0/s1.
What are the key properties of [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate?
[(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate has a molecular weight of 260.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,12S)-15-oxatetracyclo[10.2.1.01,5.07,12]pentadeca-6,13-dien-6-yl] acetate is sourced from PubChem (CID 102163408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).