[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate

C22H34O4 — CID 10808647

IUPAC[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C22H34O4/c1-14-7-6-11-22(5)20(26-22)19(24)17-9-8-15(2)21(4,12-10-14)18(17)13-25-16(3)23/h7,15,17-18,20H,6,8-13H2,1-5H3/b14-7+/t15-,17-,18+,20-,21+,22-/m1/s1
InChIKeyKPUMXAQMXKZBRD-LIJUPOBVSA-N
MW362.51 g/mol
LogP4.47
Rot. Bonds2

About [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate

[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate (PubChem CID 10808647) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate
PubChem CID10808647
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C22H34O4/c1-14-7-6-11-22(5)20(26-22)19(24)17-9-8-15(2)21(4,12-10-14)18(17)13-25-16(3)23/h7,15,17-18,20H,6,8-13H2,1-5H3/b14-7+/t15-,17-,18+,20-,21+,22-/m1/s1
InChIKeyKPUMXAQMXKZBRD-LIJUPOBVSA-N
XLogP4.47
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate?
The IUPAC name of [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate (CID 10808647) is [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate.
What is the SMILES notation for [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate?
The canonical SMILES for [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate is CC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O.
What is the InChIKey of [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate?
The InChIKey is KPUMXAQMXKZBRD-LIJUPOBVSA-N. The full InChI is InChI=1S/C22H34O4/c1-14-7-6-11-22(5)20(26-22)19(24)17-9-8-15(2)21(4,12-10-14)18(17)13-25-16(3)23/h7,15,17-18,20H,6,8-13H2,1-5H3/b14-7+/t15-,17-,18+,20-,21+,22-/m1/s1.
What are the key properties of [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate?
[(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,8E,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-en-16-yl]methyl acetate is sourced from PubChem (CID 10808647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).