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

C21H28O4 — CID 928754

IUPAC[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCOc1ccc([C@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@H]2[C@@H]3C)cc1
InChIInChI=1S/C21H28O4/c1-13-10-14(2)21(11-24-16(4)22)12-25-20(19(13)15(21)3)17-6-8-18(23-5)9-7-17/h6-10,14-15,19-20H,11-12H2,1-5H3/t14-,15+,19+,20-,21-/m1/s1
InChIKeyWSCCZHJZVDZUSC-OCKVUFDMSA-N
MW344.45 g/mol
LogP4.16
Rot. Bonds4

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

[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate (PubChem CID 928754) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
PubChem CID928754
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
SMILESCOc1ccc([C@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@H]2[C@@H]3C)cc1
InChIInChI=1S/C21H28O4/c1-13-10-14(2)21(11-24-16(4)22)12-25-20(19(13)15(21)3)17-6-8-18(23-5)9-7-17/h6-10,14-15,19-20H,11-12H2,1-5H3/t14-,15+,19+,20-,21-/m1/s1
InChIKeyWSCCZHJZVDZUSC-OCKVUFDMSA-N
XLogP4.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 98462885
[(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,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ylacetate
CID 7076450
[(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,5S,8S,9R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl 2-piperidin-1-ium-1-ylacetate
CID 11872757
[(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,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,4S,5S,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 11870655
[(1R,4S,5S,8R,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-cyclohexylcarbamate
CID 25421375
[(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
CID 25421607
[(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
CID 98094985

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The IUPAC name of [(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) is [(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is COc1ccc([C@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@H]2[C@@H]3C)cc1.
What is the InChIKey of [(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
The InChIKey is WSCCZHJZVDZUSC-OCKVUFDMSA-N. The full InChI is InChI=1S/C21H28O4/c1-13-10-14(2)21(11-24-16(4)22)12-25-20(19(13)15(21)3)17-6-8-18(23-5)9-7-17/h6-10,14-15,19-20H,11-12H2,1-5H3/t14-,15+,19+,20-,21-/m1/s1.
What are the key properties of [(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate?
[(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate has a molecular weight of 344.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8R,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate is sourced from PubChem (CID 928754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).