(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one

C13H18O3 — CID 5314069

IUPAC(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one
SMILESC[C@]12C=CC(=O)C[C@]1(C)C1(CC2)OCCO1
InChIInChI=1S/C13H18O3/c1-11-4-3-10(14)9-12(11,2)13(6-5-11)15-7-8-16-13/h3-4H,5-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyLSIABYSLLNMUDA-NEPJUHHUSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds

About (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one

(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one (PubChem CID 5314069) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one.

Molecular Properties

Compound Name(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one
PubChem CID5314069
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one
SMILESC[C@]12C=CC(=O)C[C@]1(C)C1(CC2)OCCO1
InChIInChI=1S/C13H18O3/c1-11-4-3-10(14)9-12(11,2)13(6-5-11)15-7-8-16-13/h3-4H,5-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyLSIABYSLLNMUDA-NEPJUHHUSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
CID 56958896
5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
CID 134840802
(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
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 139249584
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
Bicyclo[4.3.0]non-2-en-4-one, 9-[(2-methoxyethoxy) methoxy]-1-methyl-
CID 547949

Frequently Asked Questions

What is the IUPAC name of (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one?
The IUPAC name of (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one (CID 5314069) is (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one.
What is the SMILES notation for (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one?
The canonical SMILES for (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one is C[C@]12C=CC(=O)C[C@]1(C)C1(CC2)OCCO1.
What is the InChIKey of (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one?
The InChIKey is LSIABYSLLNMUDA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18O3/c1-11-4-3-10(14)9-12(11,2)13(6-5-11)15-7-8-16-13/h3-4H,5-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one?
(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one has a molecular weight of 222.28 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one is sourced from PubChem (CID 5314069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).