(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one

C20H23ClO4 — CID 73347533

IUPAC(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
SMILESCCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(Cl)cc3)OC(=O)C[C@@H]1O2
InChIInChI=1S/C20H23ClO4/c1-2-23-18-12-11-16-5-3-4-6-17(14-7-9-15(21)10-8-14)25-20(22)13-19(18)24-16/h3-4,7-12,16-19H,2,5-6,13H2,1H3/b4-3-/t16-,17-,18+,19+/m1/s1
InChIKeyBHYRXNDJECEOBG-HVSUOPIZSA-N
MW362.85 g/mol
LogP4.39
Rot. Bonds3

About (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one

(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one (PubChem CID 73347533) has the molecular formula C20H23ClO4 and a molecular weight of 362.85 g/mol. Its IUPAC name is (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one.

Molecular Properties

Compound Name(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
PubChem CID73347533
Molecular FormulaC20H23ClO4
Molecular Weight362.85 g/mol
Exact Mass362.13
IUPAC Name(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
SMILESCCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(Cl)cc3)OC(=O)C[C@@H]1O2
InChIInChI=1S/C20H23ClO4/c1-2-23-18-12-11-16-5-3-4-6-17(14-7-9-15(21)10-8-14)25-20(22)13-19(18)24-16/h3-4,7-12,16-19H,2,5-6,13H2,1H3/b4-3-/t16-,17-,18+,19+/m1/s1
InChIKeyBHYRXNDJECEOBG-HVSUOPIZSA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The IUPAC name of (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one (CID 73347533) is (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one.
What is the SMILES notation for (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The canonical SMILES for (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one is CCO[C@H]1C=C[C@H]2C/C=C\C[C@H](c3ccc(Cl)cc3)OC(=O)C[C@@H]1O2.
What is the InChIKey of (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
The InChIKey is BHYRXNDJECEOBG-HVSUOPIZSA-N. The full InChI is InChI=1S/C20H23ClO4/c1-2-23-18-12-11-16-5-3-4-6-17(14-7-9-15(21)10-8-14)25-20(22)13-19(18)24-16/h3-4,7-12,16-19H,2,5-6,13H2,1H3/b4-3-/t16-,17-,18+,19+/m1/s1.
What are the key properties of (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one?
(1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one has a molecular weight of 362.85 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7Z,10R,13S)-5-(4-chlorophenyl)-13-ethoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one is sourced from PubChem (CID 73347533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).