[(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate

C19H24O6 — CID 162847475

IUPAC[(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H]2C=C(C)[C@H]3C[C@@H]2[C@@]13[C@@H](OC(C)=O)C(=O)C=C(C)C
InChIInChI=1S/C19H24O6/c1-9(2)6-15(22)17(23-11(4)20)19-13-8-14(19)16(7-10(13)3)25-18(19)24-12(5)21/h6-7,13-14,16-18H,8H2,1-5H3/t13-,14+,16-,17+,18+,19+/m1/s1
InChIKeyQFUYTTKICOKMGU-AFOVWBNFSA-N
MW348.40 g/mol
LogP2.32
Rot. Bonds5

About [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate

[(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate (PubChem CID 162847475) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate
PubChem CID162847475
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@H]2C=C(C)[C@H]3C[C@@H]2[C@@]13[C@@H](OC(C)=O)C(=O)C=C(C)C
InChIInChI=1S/C19H24O6/c1-9(2)6-15(22)17(23-11(4)20)19-13-8-14(19)16(7-10(13)3)25-18(19)24-12(5)21/h6-7,13-14,16-18H,8H2,1-5H3/t13-,14+,16-,17+,18+,19+/m1/s1
InChIKeyQFUYTTKICOKMGU-AFOVWBNFSA-N
XLogP2.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate?
The IUPAC name of [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate (CID 162847475) is [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate.
What is the SMILES notation for [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate?
The canonical SMILES for [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate is CC(=O)O[C@H]1O[C@@H]2C=C(C)[C@H]3C[C@@H]2[C@@]13[C@@H](OC(C)=O)C(=O)C=C(C)C.
What is the InChIKey of [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate?
The InChIKey is QFUYTTKICOKMGU-AFOVWBNFSA-N. The full InChI is InChI=1S/C19H24O6/c1-9(2)6-15(22)17(23-11(4)20)19-13-8-14(19)16(7-10(13)3)25-18(19)24-12(5)21/h6-7,13-14,16-18H,8H2,1-5H3/t13-,14+,16-,17+,18+,19+/m1/s1.
What are the key properties of [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate?
[(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate has a molecular weight of 348.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6R,8R,9S)-9-[(1R)-1-acetyloxy-4-methyl-2-oxopent-3-enyl]-4-methyl-7-oxatricyclo[4.3.0.03,9]non-4-en-8-yl] acetate is sourced from PubChem (CID 162847475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).