(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one

C18H26O3 — CID 56951426

IUPAC(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one
SMILESCC[C@H]1OC(=O)CCCC/C=C\[C@H]2[C@@H](C[C@@H]3O[C@H]23)[C@@H]2C[C@H]21
InChIInChI=1S/C18H26O3/c1-2-15-14-9-12(14)13-10-16-18(21-16)11(13)7-5-3-4-6-8-17(19)20-15/h5,7,11-16,18H,2-4,6,8-10H2,1H3/b7-5-/t11-,12-,13+,14+,15+,16-,18+/m0/s1
InChIKeyFIICQHIPIFWHRY-HFOVYDPPSA-N
MW290.40 g/mol
LogP3.48
Rot. Bonds1

About (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one

(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one (PubChem CID 56951426) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one.

Molecular Properties

Compound Name(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one
PubChem CID56951426
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one
SMILESCC[C@H]1OC(=O)CCCC/C=C\[C@H]2[C@@H](C[C@@H]3O[C@H]23)[C@@H]2C[C@H]21
InChIInChI=1S/C18H26O3/c1-2-15-14-9-12(14)13-10-16-18(21-16)11(13)7-5-3-4-6-8-17(19)20-15/h5,7,11-16,18H,2-4,6,8-10H2,1H3/b7-5-/t11-,12-,13+,14+,15+,16-,18+/m0/s1
InChIKeyFIICQHIPIFWHRY-HFOVYDPPSA-N
XLogP3.48
TPSA38.83 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 ≤ 53.48
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 (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one?
The IUPAC name of (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one (CID 56951426) is (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one.
What is the SMILES notation for (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one?
The canonical SMILES for (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one is CC[C@H]1OC(=O)CCCC/C=C\[C@H]2[C@@H](C[C@@H]3O[C@H]23)[C@@H]2C[C@H]21.
What is the InChIKey of (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one?
The InChIKey is FIICQHIPIFWHRY-HFOVYDPPSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-15-14-9-12(14)13-10-16-18(21-16)11(13)7-5-3-4-6-8-17(19)20-15/h5,7,11-16,18H,2-4,6,8-10H2,1H3/b7-5-/t11-,12-,13+,14+,15+,16-,18+/m0/s1.
What are the key properties of (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one?
(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one has a molecular weight of 290.40 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-one is sourced from PubChem (CID 56951426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).