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

C15H24O3 — CID 6985643

IUPAC[(1R,4S,5R)-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+/m1/s1
InChIKeyXBGGGYYPMOJXQG-ILXRZTDVSA-N
MW252.35 g/mol
LogP2.95
Rot. Bonds3

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

[(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (PubChem CID 6985643) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
PubChem CID6985643
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(1R,4S,5R)-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+/m1/s1
InChIKeyXBGGGYYPMOJXQG-ILXRZTDVSA-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'}

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

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Related Compounds

(4,6,8,9-Tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
CID 539523
(4,6,8-Trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
CID 3094324
(6,8,9-Trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
CID 2828532
2-((1S,2R,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)-2-methylpropan-1-ol
CID 16395374
(4,6,9-Trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl acetate
CID 539193
Acetic acid, 6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-ylmethyl ester
CID 539511
Propionic acid, (3,6,7,8-tetrahydro-3,7-methano-2,4,6-trimethyl-2H-oxocin-7-yl)methyl ester
CID 583617
4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate
CID 3115184
[(1S,8aS)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 21717917
(2,2,6,6-Tetramethyl-4-propan-2-ylcyclohex-3-en-1-yl) acetate
CID 118599438
1-(3-Ethyl-5-methylcyclohex-2-en-1-yl)ethyl acetate
CID 123154796
1-(5-Methyl-3-propylcyclohex-2-en-1-yl)propyl acetate
CID 123362626

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The IUPAC name of [(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (CID 6985643) is [(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5R)-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 [(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The InChIKey is XBGGGYYPMOJXQG-ILXRZTDVSA-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+/m1/s1.
What are the key properties of [(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
[(1R,4S,5R)-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 [(1R,4S,5R)-6-methyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is sourced from PubChem (CID 6985643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).