4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one

C21H20O3 — CID 138982242

IUPAC4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one
SMILESO=C1OC(=C(c2ccccc2)c2ccccc2)C2(CCCCC2)O1
InChIInChI=1S/C21H20O3/c22-20-23-19(21(24-20)14-8-3-9-15-21)18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKeyHQRYJYNOSTVBCF-UHFFFAOYSA-N
MW320.39 g/mol
LogP5.32
Rot. Bonds2

About 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one

4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one (PubChem CID 138982242) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one
PubChem CID138982242
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one
SMILESO=C1OC(=C(c2ccccc2)c2ccccc2)C2(CCCCC2)O1
InChIInChI=1S/C21H20O3/c22-20-23-19(21(24-20)14-8-3-9-15-21)18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2
InChIKeyHQRYJYNOSTVBCF-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
4-phenyl-1-oxaspiro[4.4]non-3-en-2-one
CID 14006218
3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 163360884
5-benzhydrylideneoxolan-2-one
CID 10705808
phenyl-(1-sulfanylcyclohexyl)methanone
CID 151401911
hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998
4-benzhydrylidene-2,2-dibromocyclobutane-1,3-dione
CID 101079192
(2S)-2-phenyl-1-oxaspiro[4.5]decan-4-one
CID 7070990
3'-phenylspiro[cyclohexane-1,6'-furo[3,4-c][1,2]thiazole]-4'-one
CID 139095443
phenyl(spiro[2.4]heptan-2-yl)methanone
CID 146164846
copper;1-phenylcyclohexan-1-ol
CID 174727157
2-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid
CID 171985729

Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one?
The IUPAC name of 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one (CID 138982242) is 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one is O=C1OC(=C(c2ccccc2)c2ccccc2)C2(CCCCC2)O1.
What is the InChIKey of 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one?
The InChIKey is HQRYJYNOSTVBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c22-20-23-19(21(24-20)14-8-3-9-15-21)18(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2.
What are the key properties of 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one?
4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one has a molecular weight of 320.39 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-1,3-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 138982242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).