[(1R,3S,5S,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 53317501

IUPAC[(1R,3S,5S,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)CCC=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/t17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyUVAWBGLQQAGQHW-QZKGNRECSA-N
MW346.51 g/mol
LogP5.20
Rot. Bonds2

About [(1R,3S,5S,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,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 53317501) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(1R,3S,5S,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,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 CID53317501
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(1R,3S,5S,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)CCC=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/t17-,18+,19+,20+,21-,22+/m1/s1
InChIKeyUVAWBGLQQAGQHW-QZKGNRECSA-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,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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Related Compounds

[(1S,2S,4S,6S,9E,11R,12R,13S,15R)-2,11-diacetyloxy-4,9,12-trimethyl-15-[(2R)-2-methyloxiran-2-yl]-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate
CID 76324846
(1R,3E,7E,11S,12S,14S)-14-Acetoxy-3,7,18-Dolabellatriene
CID 51040051
(1R,3S,4S,7E,11S,12S,14S)-14-Acetoxy-3,4-epoxy-7,18-dolabelladiene
CID 51040054
[(1R,3aS,4R,5R,8aR)-1,4-diacetyloxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-5-yl] acetate
CID 101715621
[(1S,3S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate
CID 53326624
18-Acetylcyclooctatin
CID 146682185
Cyclonerodiol A
CID 156581031
[(1S,2S,4S,6S,9E,11R,12S,15R)-11-acetyloxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] acetate
CID 163023165
[(1S,2S,4S,6S,9E,11R,12S,13S,15R)-2-acetyloxy-11-hydroxy-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-yl] acetate
CID 163045433
(1S,3R,5S,8E,12R,13S,15R)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-ol
CID 163083366
[(1R,3aR,4E,6S,9E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
CID 162942125
[(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate
CID 70676030

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,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,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 53317501) is [(1R,3S,5S,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,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,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)CCC=C(C)CC[C@@H]12.
What is the InChIKey of [(1R,3S,5S,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-QZKGNRECSA-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/t17-,18+,19+,20+,21-,22+/m1/s1.
What are the key properties of [(1R,3S,5S,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,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,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 53317501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).