7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one

C12H18O3 — CID 13412952

IUPAC7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
SMILESCC12CCC(=O)CC1CCC21OCCO1
InChIInChI=1S/C12H18O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h9H,2-8H2,1H3
InChIKeyASPJLFLVEGLAPQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.90
Rot. Bonds

About 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one

7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one (PubChem CID 13412952) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one.

Molecular Properties

Compound Name7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
PubChem CID13412952
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
SMILESCC12CCC(=O)CC1CCC21OCCO1
InChIInChI=1S/C12H18O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h9H,2-8H2,1H3
InChIKeyASPJLFLVEGLAPQ-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5'R,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566344
(5'R,8'R,9'S,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 11868104
(5'R,8'S,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 124911722
(4'aS,8'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 12506826
(1S,2S,7S,10S,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-5,14-dione
CID 11500437
(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
CID 15309935
8-ethyl-6,6-dimethyl-1,4-dioxaspiro[4.5]decan-7-one
CID 135272614
(3aS,7aS)-7a-methyl-2,3,3a,4,6,7-hexahydro-1-benzothiophen-5-one
CID 102318785
6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 123620092
2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 76731993
(5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 163434882
(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

Frequently Asked Questions

What is the IUPAC name of 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one?
The IUPAC name of 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one (CID 13412952) is 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one.
What is the SMILES notation for 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one?
The canonical SMILES for 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one is CC12CCC(=O)CC1CCC21OCCO1.
What is the InChIKey of 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one?
The InChIKey is ASPJLFLVEGLAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-11-4-3-10(13)8-9(11)2-5-12(11)14-6-7-15-12/h9H,2-8H2,1H3.
What are the key properties of 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one?
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one has a molecular weight of 210.27 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one is sourced from PubChem (CID 13412952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).