[(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

C16H26O3 — CID 7077121

IUPAC[(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC[C@H]1OC[C@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C
InChIInChI=1S/C16H26O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h7,11-12,14-15H,6,8-9H2,1-5H3/t11-,12-,14-,15+,16-/m1/s1
InChIKeyKDPFQJIJBFXMDP-LKAFINOVSA-N
MW266.38 g/mol
LogP3.19
Rot. Bonds3

About [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

[(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (PubChem CID 7077121) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
PubChem CID7077121
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC[C@H]1OC[C@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C
InChIInChI=1S/C16H26O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h7,11-12,14-15H,6,8-9H2,1-5H3/t11-,12-,14-,15+,16-/m1/s1
InChIKeyKDPFQJIJBFXMDP-LKAFINOVSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.19
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

[(1R,4R,5R,8R,9R)-4-(bromomethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98134144
[(1R,4S,5R,8S,9R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 50897958
[(1R,4R,5S,8R,9S)-6,8,9-trimethyl-4-(piperidin-1-ylmethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7074718
[(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98135123
[(1S,4S,5R,8S,9R)-6,8,9-trimethyl-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7078227
[(1R,4R,5R,8S,9S)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98656596
[(1R,4R,5R,8R,9S)-4-(4-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 99642716
[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 928754
[(1R,4S,5S,8R,9S)-4-(2-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7076130
[(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 18397702
[(1R,4R,5S,8R,9R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 7075403
[(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 6955144

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (CID 7077121) is [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is CC[C@H]1OC[C@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C.
What is the InChIKey of [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The InChIKey is KDPFQJIJBFXMDP-LKAFINOVSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-14-15-10(2)7-11(3)16(9-19-14,12(15)4)8-18-13(5)17/h7,11-12,14-15H,6,8-9H2,1-5H3/t11-,12-,14-,15+,16-/m1/s1.
What are the key properties of [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
[(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate has a molecular weight of 266.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,8R,9R)-4-ethyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is sourced from PubChem (CID 7077121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).