(1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one

C18H30O3 — CID 14282406

IUPAC(1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one
SMILESCC[C@@H]1OC(=O)CCCCCCCCC[C@H]2[C@H]1C[C@@H]1O[C@H]21
InChIInChI=1S/C18H30O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h13-16,18H,2-12H2,1H3/t13-,14+,15-,16-,18+/m0/s1
InChIKeyBDYIIFFWRCLLIC-ULQWZQFMSA-N
MW294.44 g/mol
LogP4.24
Rot. Bonds1

About (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one

(1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one (PubChem CID 14282406) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one.

Molecular Properties

Compound Name(1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one
PubChem CID14282406
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one
SMILESCC[C@@H]1OC(=O)CCCCCCCCC[C@H]2[C@H]1C[C@@H]1O[C@H]21
InChIInChI=1S/C18H30O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h13-16,18H,2-12H2,1H3/t13-,14+,15-,16-,18+/m0/s1
InChIKeyBDYIIFFWRCLLIC-ULQWZQFMSA-N
XLogP4.24
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one?
The IUPAC name of (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one (CID 14282406) is (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one.
What is the SMILES notation for (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one?
The canonical SMILES for (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one is CC[C@@H]1OC(=O)CCCCCCCCC[C@H]2[C@H]1C[C@@H]1O[C@H]21.
What is the InChIKey of (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one?
The InChIKey is BDYIIFFWRCLLIC-ULQWZQFMSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-15-14-12-16-18(21-16)13(14)10-8-6-4-3-5-7-9-11-17(19)20-15/h13-16,18H,2-12H2,1H3/t13-,14+,15-,16-,18+/m0/s1.
What are the key properties of (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one?
(1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one has a molecular weight of 294.44 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,14S,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadecan-4-one is sourced from PubChem (CID 14282406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).