[(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

C17H28O3 — CID 98135123

IUPAC[(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
SMILESCC(=O)OC[C@@]12CO[C@H](C(C)C)[C@H](C(C)=C[C@H]1C)[C@H]2C
InChIInChI=1S/C17H28O3/c1-10(2)16-15-11(3)7-12(4)17(9-20-16,13(15)5)8-19-14(6)18/h7,10,12-13,15-16H,8-9H2,1-6H3/t12-,13-,15-,16-,17-/m1/s1
InChIKeySQWFDRMYRHIVHH-PVTMVUMOSA-N
MW280.41 g/mol
LogP3.44
Rot. Bonds3

About [(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

[(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 (PubChem CID 98135123) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98135123
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(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
SMILESCC(=O)OC[C@@]12CO[C@H](C(C)C)[C@H](C(C)=C[C@H]1C)[C@H]2C
InChIInChI=1S/C17H28O3/c1-10(2)16-15-11(3)7-12(4)17(9-20-16,13(15)5)8-19-14(6)18/h7,10,12-13,15-16H,8-9H2,1-6H3/t12-,13-,15-,16-,17-/m1/s1
InChIKeySQWFDRMYRHIVHH-PVTMVUMOSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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,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,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
[(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
[(1S,5R,8S,9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 6955144
[(1S,4R,5R,8R,9R)-4-(4-acetyloxy-3-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7078972
[(1R,4R,5R,8R,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 98134253

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@]12CO[C@H](C(C)C)[C@H](C(C)=C[C@H]1C)[C@H]2C.
What is the InChIKey of [(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?
The InChIKey is SQWFDRMYRHIVHH-PVTMVUMOSA-N. The full InChI is InChI=1S/C17H28O3/c1-10(2)16-15-11(3)7-12(4)17(9-20-16,13(15)5)8-19-14(6)18/h7,10,12-13,15-16H,8-9H2,1-6H3/t12-,13-,15-,16-,17-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 280.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98135123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).