(3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one

C13H18O3 — CID 11831026

IUPAC(3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one
SMILESC[C@@H]1[C@H]2C(=O)C=C[C@H](C)[C@@H]2CC12OCCO2
InChIInChI=1S/C13H18O3/c1-8-3-4-11(14)12-9(2)13(7-10(8)12)15-5-6-16-13/h3-4,8-10,12H,5-7H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChIKeyGBTIAWDKVFTTSZ-MIZYBKAJSA-N
MW222.28 g/mol
LogP1.78
Rot. Bonds

About (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one

(3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one (PubChem CID 11831026) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one.

Molecular Properties

Compound Name(3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one
PubChem CID11831026
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one
SMILESC[C@@H]1[C@H]2C(=O)C=C[C@H](C)[C@@H]2CC12OCCO2
InChIInChI=1S/C13H18O3/c1-8-3-4-11(14)12-9(2)13(7-10(8)12)15-5-6-16-13/h3-4,8-10,12H,5-7H2,1-2H3/t8-,9+,10-,12+/m0/s1
InChIKeyGBTIAWDKVFTTSZ-MIZYBKAJSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one with MolForge

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Related Compounds

(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 90681904
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748
(4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
CID 57135345
(3'aS,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one
CID 53243679
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
CID 56958896
1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
CID 59052984
(3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-3a,4,6,7-tetrahydroindene]-1'-one
CID 62706297
(7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
CID 134856014
1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one
CID 135011864
(3'aR,7'aS)-3',3',3'a,7'a-tetramethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020025
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796

Frequently Asked Questions

What is the IUPAC name of (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one?
The IUPAC name of (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one (CID 11831026) is (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one.
What is the SMILES notation for (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one?
The canonical SMILES for (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one is C[C@@H]1[C@H]2C(=O)C=C[C@H](C)[C@@H]2CC12OCCO2.
What is the InChIKey of (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one?
The InChIKey is GBTIAWDKVFTTSZ-MIZYBKAJSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-3-4-11(14)12-9(2)13(7-10(8)12)15-5-6-16-13/h3-4,8-10,12H,5-7H2,1-2H3/t8-,9+,10-,12+/m0/s1.
What are the key properties of (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one?
(3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one has a molecular weight of 222.28 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,3'aS,7'S,7'aS)-3',7'-dimethylspiro[1,3-dioxolane-2,2'-3,3a,7,7a-tetrahydro-1H-indene]-4'-one is sourced from PubChem (CID 11831026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).