(3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one

C13H20O3 — CID 15226618

IUPAC(3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one
SMILESC[C@@H]1CC2(C[C@H]3CC(=O)C[C@]31C)OCCO2
InChIInChI=1S/C13H20O3/c1-9-6-13(15-3-4-16-13)7-10-5-11(14)8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyQYIAMONDTGKUEX-FOGDFJRCSA-N
MW224.30 g/mol
LogP2.14
Rot. Bonds

About (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one

(3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one (PubChem CID 15226618) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name(3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one
PubChem CID15226618
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one
SMILESC[C@@H]1CC2(C[C@H]3CC(=O)C[C@]31C)OCCO2
InChIInChI=1S/C13H20O3/c1-9-6-13(15-3-4-16-13)7-10-5-11(14)8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9-,10-,12+/m1/s1
InChIKeyQYIAMONDTGKUEX-FOGDFJRCSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one with MolForge

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Related Compounds

(1'aR,1'bR,2'R)-1',1',1'b,2'-tetramethylspiro[1,3-dioxolane-2,4'-1a,2,3,5,5a,6a-hexahydrocyclopropa[a]indene]-6'-one
CID 130318620
methane;1-methylbicyclo[3.1.0]hexan-3-one
CID 161056002
(9S)-9-methyl-1,4,8-trioxaspiro[4.5]decan-7-one
CID 172915854
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
(3'R,4'S,4'aR,8'S,8'aS)-4'-ethenyl-3',4',8',8'a-tetramethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]
CID 10880439
7,9-dimethyl-1,4-dioxaspiro[4.5]decane
CID 23529851
(3aS,4S,7aR)-4-hydroxy-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
CID 101067426
(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one;(3'aS,6'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 160614712
CID 10661453
CID 10661453
(5'S,8'R,9'S,10'S,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 11874451
(5'S,8'S,9'S,10'S,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 11874449
(5'R,8'S,9'S,10'S,13'S,14'R,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 124898977

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one?
The IUPAC name of (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one (CID 15226618) is (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one?
The canonical SMILES for (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one is C[C@@H]1CC2(C[C@H]3CC(=O)C[C@]31C)OCCO2.
What is the InChIKey of (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one?
The InChIKey is QYIAMONDTGKUEX-FOGDFJRCSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-6-13(15-3-4-16-13)7-10-5-11(14)8-12(9,10)2/h9-10H,3-8H2,1-2H3/t9-,10-,12+/m1/s1.
What are the key properties of (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one?
(3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 15226618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).