(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one

C17H20O3 — CID 138978386

IUPAC(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(C[C@@H]1C/C=C/c1ccccc1)OCCO2
InChIInChI=1S/C17H20O3/c18-16-9-10-17(19-11-12-20-17)13-15(16)8-4-7-14-5-2-1-3-6-14/h1-7,15H,8-13H2/b7-4+/t15-/m0/s1
InChIKeyMENBGMSAVLDDCI-SZTZYQKNSA-N
MW272.34 g/mol
LogP3.20
Rot. Bonds3

About (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one

(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 138978386) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID138978386
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(C[C@@H]1C/C=C/c1ccccc1)OCCO2
InChIInChI=1S/C17H20O3/c18-16-9-10-17(19-11-12-20-17)13-15(16)8-4-7-14-5-2-1-3-6-14/h1-7,15H,8-13H2/b7-4+/t15-/m0/s1
InChIKeyMENBGMSAVLDDCI-SZTZYQKNSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-Phenyl-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 12230275
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
7-(4-Fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 66859400
2,3-Dibenzylbutyrolactone
CID 14546897
Methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-(2-iodophenyl)butanoate
CID 395124
1-(1,3-Dioxan-2-yl)-5-phenylpentan-3-one
CID 102370086
8-(2-Phenylethylidene)-1,4-dioxaspiro[4.5]decane
CID 46196789
2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]-2-phenylacetaldehyde
CID 56954480
7-Phenyl-1,4-dioxaspiro[4.5]decan-8-one
CID 58075535
4-(8-Oxo-1,4-dioxaspiro[4.5]decan-7-yl)benzonitrile
CID 162420534
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-1-phenylbutan-1-one
CID 172377891
9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one (CID 138978386) is (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(C[C@@H]1C/C=C/c1ccccc1)OCCO2.
What is the InChIKey of (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is MENBGMSAVLDDCI-SZTZYQKNSA-N. The full InChI is InChI=1S/C17H20O3/c18-16-9-10-17(19-11-12-20-17)13-15(16)8-4-7-14-5-2-1-3-6-14/h1-7,15H,8-13H2/b7-4+/t15-/m0/s1.
What are the key properties of (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one?
(7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 272.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(E)-3-phenylprop-2-enyl]-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 138978386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).