(1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one

C20H28O3 — CID 10313698

IUPAC(1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one
SMILESCC[C@@H]1OC(=O)CCC/C=C\C/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@H]21
InChIInChI=1S/C20H28O3/c1-2-17-16-14-18-20(23-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(21)22-17/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1
InChIKeyLWCPMCAZCAZIDQ-LUZGOERCSA-N
MW316.44 g/mol
LogP4.34
Rot. Bonds1

About (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one

(1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one (PubChem CID 10313698) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one.

Molecular Properties

Compound Name(1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one
PubChem CID10313698
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one
SMILESCC[C@@H]1OC(=O)CCC/C=C\C/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@H]21
InChIInChI=1S/C20H28O3/c1-2-17-16-14-18-20(23-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(21)22-17/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1
InChIKeyLWCPMCAZCAZIDQ-LUZGOERCSA-N
XLogP4.34
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.34
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,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one with MolForge

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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
ectocarpin A
CID 168007572
plasmodiophorol A
CID 168007594
ectocarpin B
CID 168007618
ectocarpin C
CID 168007663
Cymatherelactone
CID 56951426
Ecklonialactone E
CID 6444282
(1R,2S,8Z,11Z,13S,14R,16S)-2-[(1R,2S)-2-ethyl-2-methylcyclopropyl]-3,15-dioxatricyclo[11.4.0.014,16]heptadeca-8,11-dien-4-one
CID 101725836
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one?
The IUPAC name of (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one (CID 10313698) is (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one.
What is the SMILES notation for (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one?
The canonical SMILES for (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one is CC[C@@H]1OC(=O)CCC/C=C\C/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@H]21.
What is the InChIKey of (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one?
The InChIKey is LWCPMCAZCAZIDQ-LUZGOERCSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-17-16-14-18-20(23-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(21)22-17/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1.
What are the key properties of (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one?
(1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one has a molecular weight of 316.44 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8Z,11Z,14Z,16S,17R,19S)-2-ethyl-3,18-dioxatricyclo[14.4.0.017,19]icosa-8,11,14-trien-4-one is sourced from PubChem (CID 10313698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).