(1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one

C18H26O3 — CID 162842844

IUPAC(1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one
SMILESCC[C@H]1O[C@H]2[C@H]3/C=C\C/C=C\CCCCC(=O)O[C@@H]2C[C@@H]31
InChIInChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-15)13(14)10-8-6-4-3-5-7-9-11-17(19)20-16/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14-,15+,16+,18-/m0/s1
InChIKeyQSWIYENAXAFSAX-JFGONRLSSA-N
MW290.40 g/mol
LogP3.79
Rot. Bonds1

About (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one

(1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one (PubChem CID 162842844) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one.

Molecular Properties

Compound Name(1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one
PubChem CID162842844
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one
SMILESCC[C@H]1O[C@H]2[C@H]3/C=C\C/C=C\CCCCC(=O)O[C@@H]2C[C@@H]31
InChIInChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-15)13(14)10-8-6-4-3-5-7-9-11-17(19)20-16/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14-,15+,16+,18-/m0/s1
InChIKeyQSWIYENAXAFSAX-JFGONRLSSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one with MolForge

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Launch Full Analysis

Related Compounds

Ecklonialactone A
CID 23428255
(1R,2S,8Z,11Z,13S,14R,16S)-2-[(1R,2S)-2-ethylcyclopropyl]-3,15-dioxatricyclo[11.4.0.014,16]heptadeca-8,11-dien-4-one
CID 23247417
(1R,2S,12Z,14S,15R,17S)-2-Ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one
CID 23428256
(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
CID 10244894
ecklonialactone C
CID 10470536
plasmodiophorol B
CID 168007596
Ecklonialactone E
CID 6444282
(1R,2S,8Z,11Z,14Z,16S,17R,18R)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one
CID 10427019
(1R,2S,8Z,11Z,13R,14R,16S)-2-[(1S,2R)-2-ethylcyclopropyl]-3,15-dioxatricyclo[11.4.0.014,16]heptadeca-8,11-dien-4-one
CID 162862691
(1R,2R,8Z,11Z,13S,14R,16S)-2-[(1S,2R)-2-ethylcyclopropyl]-3,15-dioxatricyclo[11.4.0.014,16]heptadeca-8,11-dien-4-one
CID 162862692
(1S,2R,9Z,12Z,14R,15S,16S)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one
CID 162878547
(1S,2R,8Z,11Z,14Z,16R,17S,18S)-2-ethyl-17,18-dihydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-4-one
CID 162984819

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one?
The IUPAC name of (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one (CID 162842844) is (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one.
What is the SMILES notation for (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one?
The canonical SMILES for (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one is CC[C@H]1O[C@H]2[C@H]3/C=C\C/C=C\CCCCC(=O)O[C@@H]2C[C@@H]31.
What is the InChIKey of (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one?
The InChIKey is QSWIYENAXAFSAX-JFGONRLSSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-15-14-12-16-18(21-15)13(14)10-8-6-4-3-5-7-9-11-17(19)20-16/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14-,15+,16+,18-/m0/s1.
What are the key properties of (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one?
(1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one has a molecular weight of 290.40 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3Z,6Z,14R,16S,17R)-17-ethyl-13,18-dioxatricyclo[12.4.0.02,16]octadeca-3,6-dien-12-one is sourced from PubChem (CID 162842844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).