[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate

C24H34O5 — CID 10341068

IUPAC[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)=C1C=C[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H34O5/c1-16-6-7-22-24(5,29-22)13-10-21-20(9-12-23(21,4)11-8-16)19(14-27-17(2)25)15-28-18(3)26/h8-9,12,21-22H,6-7,10-11,13-15H2,1-5H3/b16-8+/t21-,22-,23-,24-/m0/s1
InChIKeyGIWRFROSNZDMIG-XHKVDLCLSA-N
MW402.53 g/mol
LogP4.67
Rot. Bonds4

About [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate

[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate (PubChem CID 10341068) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate
PubChem CID10341068
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)=C1C=C[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H34O5/c1-16-6-7-22-24(5,29-22)13-10-21-20(9-12-23(21,4)11-8-16)19(14-27-17(2)25)15-28-18(3)26/h8-9,12,21-22H,6-7,10-11,13-15H2,1-5H3/b16-8+/t21-,22-,23-,24-/m0/s1
InChIKeyGIWRFROSNZDMIG-XHKVDLCLSA-N
XLogP4.67
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate (CID 10341068) is [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate is CC(=O)OCC(COC(C)=O)=C1C=C[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate?
The InChIKey is GIWRFROSNZDMIG-XHKVDLCLSA-N. The full InChI is InChI=1S/C24H34O5/c1-16-6-7-22-24(5,29-22)13-10-21-20(9-12-23(21,4)11-8-16)19(14-27-17(2)25)15-28-18(3)26/h8-9,12,21-22H,6-7,10-11,13-15H2,1-5H3/b16-8+/t21-,22-,23-,24-/m0/s1.
What are the key properties of [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate?
[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate is sourced from PubChem (CID 10341068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).