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

C14H22O3 — CID 6955144

IUPAC[(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12COC[C@@H](C(C)=C[C@@H]1C)[C@H]2C
InChIInChI=1S/C14H22O3/c1-9-5-10(2)14(8-17-12(4)15)7-16-6-13(9)11(14)3/h5,10-11,13H,6-8H2,1-4H3/t10-,11+,13-,14-/m0/s1
InChIKeyPUIXWPWZUOZSNM-XCCSTKFXSA-N
MW238.33 g/mol
LogP2.41
Rot. Bonds2

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

[(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (PubChem CID 6955144) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
PubChem CID6955144
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12COC[C@@H](C(C)=C[C@@H]1C)[C@H]2C
InChIInChI=1S/C14H22O3/c1-9-5-10(2)14(8-17-12(4)15)7-16-6-13(9)11(14)3/h5,10-11,13H,6-8H2,1-4H3/t10-,11+,13-,14-/m0/s1
InChIKeyPUIXWPWZUOZSNM-XCCSTKFXSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.41
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,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The IUPAC name of [(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (CID 6955144) is [(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is CC(=O)OC[C@@]12COC[C@@H](C(C)=C[C@@H]1C)[C@H]2C.
What is the InChIKey of [(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The InChIKey is PUIXWPWZUOZSNM-XCCSTKFXSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-5-10(2)14(8-17-12(4)15)7-16-6-13(9)11(14)3/h5,10-11,13H,6-8H2,1-4H3/t10-,11+,13-,14-/m0/s1.
What are the key properties of [(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
[(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate has a molecular weight of 238.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is sourced from PubChem (CID 6955144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).