1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one

C15H20O3 — CID 135038802

IUPAC1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one
SMILESCC1=CC2C3CC(=O)CC3C1(C)CC21OCCO1
InChIInChI=1S/C15H20O3/c1-9-5-13-11-6-10(16)7-12(11)14(9,2)8-15(13)17-3-4-18-15/h5,11-13H,3-4,6-8H2,1-2H3
InChIKeyYJVOBTUWWBVARR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.31
Rot. Bonds

About 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one

1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one (PubChem CID 135038802) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one.

Molecular Properties

Compound Name1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one
PubChem CID135038802
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one
SMILESCC1=CC2C3CC(=O)CC3C1(C)CC21OCCO1
InChIInChI=1S/C15H20O3/c1-9-5-13-11-6-10(16)7-12(11)14(9,2)8-15(13)17-3-4-18-15/h5,11-13H,3-4,6-8H2,1-2H3
InChIKeyYJVOBTUWWBVARR-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-ol
CID 135039279
(5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3,17-dione
CID 11868825
6,6,7,10-tetramethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 11117312
7,10-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one
CID 51050608
(4S,8S)-4,8-bis[(1S,3R)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)cyclobutyl]-1,5-diazocane-2,6-dione
CID 101480458
(1'R,2'R,6'R,7'R)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 177447146
(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 135131074
(1'R,2'S,6'R,7'S)-2'-methylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undeca-4,8-diene]-3'-one
CID 11218515
CID 10661453
CID 10661453
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 118597491
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 125113752
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941

Frequently Asked Questions

What is the IUPAC name of 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one?
The IUPAC name of 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one (CID 135038802) is 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one.
What is the SMILES notation for 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one?
The canonical SMILES for 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one is CC1=CC2C3CC(=O)CC3C1(C)CC21OCCO1.
What is the InChIKey of 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one?
The InChIKey is YJVOBTUWWBVARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-13-11-6-10(16)7-12(11)14(9,2)8-15(13)17-3-4-18-15/h5,11-13H,3-4,6-8H2,1-2H3.
What are the key properties of 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one?
1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one has a molecular weight of 248.32 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one is sourced from PubChem (CID 135038802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).