[(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

C15H24O3 — CID 98221319

IUPAC[(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC=C(C)[C@H](C1)[C@H](C(C)C)OC2
InChIInChI=1S/C15H24O3/c1-10(2)14-13-7-15(9-18-14,6-5-11(13)3)8-17-12(4)16/h5,10,13-14H,6-9H2,1-4H3/t13-,14-,15+/m0/s1
InChIKeyXBGGGYYPMOJXQG-SOUVJXGZSA-N
MW252.35 g/mol
LogP2.95
Rot. Bonds3

About [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

[(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (PubChem CID 98221319) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
PubChem CID98221319
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CC=C(C)[C@H](C1)[C@H](C(C)C)OC2
InChIInChI=1S/C15H24O3/c1-10(2)14-13-7-15(9-18-14,6-5-11(13)3)8-17-12(4)16/h5,10,13-14H,6-9H2,1-4H3/t13-,14-,15+/m0/s1
InChIKeyXBGGGYYPMOJXQG-SOUVJXGZSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.95
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 [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (CID 98221319) is [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is CC(=O)OC[C@@]12CC=C(C)[C@H](C1)[C@H](C(C)C)OC2.
What is the InChIKey of [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The InChIKey is XBGGGYYPMOJXQG-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)14-13-7-15(9-18-14,6-5-11(13)3)8-17-12(4)16/h5,10,13-14H,6-9H2,1-4H3/t13-,14-,15+/m0/s1.
What are the key properties of [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
[(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate has a molecular weight of 252.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is sourced from PubChem (CID 98221319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).