[(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate

C14H20O4 — CID 23255977

IUPAC[(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate
SMILESCC(=O)O[C@H]1CC/C=C\CC[C@@H]2O[C@H]2C[C@@H]2O[C@H]12
InChIInChI=1S/C14H20O4/c1-9(15)16-11-7-5-3-2-4-6-10-12(17-10)8-13-14(11)18-13/h2-3,10-14H,4-8H2,1H3/b3-2-/t10-,11-,12-,13-,14+/m0/s1
InChIKeyUHRJDMGJEQYFIM-UBTLDHEESA-N
MW252.31 g/mol
LogP1.97
Rot. Bonds1

About [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate

[(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate (PubChem CID 23255977) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate
PubChem CID23255977
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate
SMILESCC(=O)O[C@H]1CC/C=C\CC[C@@H]2O[C@H]2C[C@@H]2O[C@H]12
InChIInChI=1S/C14H20O4/c1-9(15)16-11-7-5-3-2-4-6-10-12(17-10)8-13-14(11)18-13/h2-3,10-14H,4-8H2,1H3/b3-2-/t10-,11-,12-,13-,14+/m0/s1
InChIKeyUHRJDMGJEQYFIM-UBTLDHEESA-N
XLogP1.97
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.97
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 [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
[(1S,2S,3R,5R,7R,8R,10R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl] acetate
CID 124836742
[(1S,2S)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 11344622
[(1S,2R)-2-acetyloxycyclohex-3-en-1-yl] acetate
CID 12696434
[2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate
CID 87540070
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048
[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
CID 10491968
[4-[2-(4-acetyloxy-3-hydroxycyclohexyl)propan-2-yl]-2-hydroxycyclohexyl] acetate
CID 23158021
(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 102522152
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate?
The IUPAC name of [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate (CID 23255977) is [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate.
What is the SMILES notation for [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate?
The canonical SMILES for [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate is CC(=O)O[C@H]1CC/C=C\CC[C@@H]2O[C@H]2C[C@@H]2O[C@H]12.
What is the InChIKey of [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate?
The InChIKey is UHRJDMGJEQYFIM-UBTLDHEESA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)16-11-7-5-3-2-4-6-10-12(17-10)8-13-14(11)18-13/h2-3,10-14H,4-8H2,1H3/b3-2-/t10-,11-,12-,13-,14+/m0/s1.
What are the key properties of [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate?
[(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate has a molecular weight of 252.31 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate is sourced from PubChem (CID 23255977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).