(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one

C20H20O4 — CID 166440454

IUPAC(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
SMILESO=C1C=CC2(C=C1)CC[C@]1(CC[C@@H](CC(=O)c3ccccc3)O1)O2
InChIInChI=1S/C20H20O4/c21-16-6-9-19(10-7-16)12-13-20(24-19)11-8-17(23-20)14-18(22)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-14H2/t17-,20-/m0/s1
InChIKeyKJIQPSOZZPIYQI-PXNSSMCTSA-N
MW324.38 g/mol
LogP3.38
Rot. Bonds3

About (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one

(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one (PubChem CID 166440454) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one.

Molecular Properties

Compound Name(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
PubChem CID166440454
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
SMILESO=C1C=CC2(C=C1)CC[C@]1(CC[C@@H](CC(=O)c3ccccc3)O1)O2
InChIInChI=1S/C20H20O4/c21-16-6-9-19(10-7-16)12-13-20(24-19)11-8-17(23-20)14-18(22)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-14H2/t17-,20-/m0/s1
InChIKeyKJIQPSOZZPIYQI-PXNSSMCTSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one?
The IUPAC name of (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one (CID 166440454) is (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one.
What is the SMILES notation for (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one?
The canonical SMILES for (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one is O=C1C=CC2(C=C1)CC[C@]1(CC[C@@H](CC(=O)c3ccccc3)O1)O2.
What is the InChIKey of (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one?
The InChIKey is KJIQPSOZZPIYQI-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H20O4/c21-16-6-9-19(10-7-16)12-13-20(24-19)11-8-17(23-20)14-18(22)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-14H2/t17-,20-/m0/s1.
What are the key properties of (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one?
(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one has a molecular weight of 324.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one is sourced from PubChem (CID 166440454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).