[(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate

C22H34O3 — CID 51040054

IUPAC[(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate
SMILESC=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-14(2)17-12-19(24-16(4)23)21(5)13-20-22(6,25-20)11-7-8-15(3)9-10-18(17)21/h8,17-20H,1,7,9-13H2,2-6H3/b15-8+/t17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyUVAWBGLQQAGQHW-SKMPXITJSA-N
MW346.51 g/mol
LogP5.20
Rot. Bonds2

About [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate

[(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate (PubChem CID 51040054) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate
PubChem CID51040054
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate
SMILESC=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-14(2)17-12-19(24-16(4)23)21(5)13-20-22(6,25-20)11-7-8-15(3)9-10-18(17)21/h8,17-20H,1,7,9-13H2,2-6H3/b15-8+/t17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyUVAWBGLQQAGQHW-SKMPXITJSA-N
XLogP5.20
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate?
The IUPAC name of [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate (CID 51040054) is [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate.
What is the SMILES notation for [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate?
The canonical SMILES for [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate is C=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12.
What is the InChIKey of [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate?
The InChIKey is UVAWBGLQQAGQHW-SKMPXITJSA-N. The full InChI is InChI=1S/C22H34O3/c1-14(2)17-12-19(24-16(4)23)21(5)13-20-22(6,25-20)11-7-8-15(3)9-10-18(17)21/h8,17-20H,1,7,9-13H2,2-6H3/b15-8+/t17-,18+,19+,20+,21-,22+/m1/s1.
What are the key properties of [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate?
[(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate has a molecular weight of 346.51 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,8E,12S,13S,15S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-yl] acetate is sourced from PubChem (CID 51040054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).