(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

C20H28O3 — CID 162862692

IUPAC(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
SMILESCC[C@@H]1C[C@@H]1[C@H]1OC(=O)CCC/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@H]21
InChIInChI=1S/C20H28O3/c1-2-13-11-15(13)19-16-12-17-20(22-17)14(16)9-7-5-3-4-6-8-10-18(21)23-19/h3-4,7,9,13-17,19-20H,2,5-6,8,10-12H2,1H3/b4-3-,9-7-/t13-,14+,15+,16-,17+,19-,20-/m1/s1
InChIKeyYJRNYEWLGNTSHT-WWISQLNVSA-N
MW316.44 g/mol
LogP4.03
Rot. Bonds2

About (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

(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 (PubChem CID 162862692) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162862692
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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
SMILESCC[C@@H]1C[C@@H]1[C@H]1OC(=O)CCC/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@H]21
InChIInChI=1S/C20H28O3/c1-2-13-11-15(13)19-16-12-17-20(22-17)14(16)9-7-5-3-4-6-8-10-18(21)23-19/h3-4,7,9,13-17,19-20H,2,5-6,8,10-12H2,1H3/b4-3-,9-7-/t13-,14+,15+,16-,17+,19-,20-/m1/s1
InChIKeyYJRNYEWLGNTSHT-WWISQLNVSA-N
XLogP4.03
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.03
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,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 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
Cymatherol A
CID 101563153
Cymatherol B
CID 101563154
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C[C@@H]1[C@H]1OC(=O)CCC/C=C\C/C=C\[C@H]2[C@H]1C[C@@H]1O[C@H]21.
What is the InChIKey of (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?
The InChIKey is YJRNYEWLGNTSHT-WWISQLNVSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-13-11-15(13)19-16-12-17-20(22-17)14(16)9-7-5-3-4-6-8-10-18(21)23-19/h3-4,7,9,13-17,19-20H,2,5-6,8,10-12H2,1H3/b4-3-,9-7-/t13-,14+,15+,16-,17+,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.44 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162862692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).