(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one

C14H20O3 — CID 56958896

IUPAC(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
SMILESCC1(C)OC[C@@]2(CC[C@@H]3CC(=O)C=C[C@@]32C)O1
InChIInChI=1S/C14H20O3/c1-12(2)16-9-14(17-12)7-4-10-8-11(15)5-6-13(10,14)3/h5-6,10H,4,7-9H2,1-3H3/t10-,13+,14-/m1/s1
InChIKeyJIBBFTAAKMNASL-DDTOSNHZSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

About (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one

(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one (PubChem CID 56958896) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one.

Molecular Properties

Compound Name(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
PubChem CID56958896
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
SMILESCC1(C)OC[C@@]2(CC[C@@H]3CC(=O)C=C[C@@]32C)O1
InChIInChI=1S/C14H20O3/c1-12(2)16-9-14(17-12)7-4-10-8-11(15)5-6-13(10,14)3/h5-6,10H,4,7-9H2,1-3H3/t10-,13+,14-/m1/s1
InChIKeyJIBBFTAAKMNASL-DDTOSNHZSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(1'S,6'S)-spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-one
CID 9991624
(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10727636
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
Bicyclo[4.3.0]non-2-en-4-one, 9-[(2-methoxyethoxy) methoxy]-1-methyl-
CID 547949
(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one
CID 5314069

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one?
The IUPAC name of (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one (CID 56958896) is (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one.
What is the SMILES notation for (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one?
The canonical SMILES for (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one is CC1(C)OC[C@@]2(CC[C@@H]3CC(=O)C=C[C@@]32C)O1.
What is the InChIKey of (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one?
The InChIKey is JIBBFTAAKMNASL-DDTOSNHZSA-N. The full InChI is InChI=1S/C14H20O3/c1-12(2)16-9-14(17-12)7-4-10-8-11(15)5-6-13(10,14)3/h5-6,10H,4,7-9H2,1-3H3/t10-,13+,14-/m1/s1.
What are the key properties of (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one?
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one is sourced from PubChem (CID 56958896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).