(3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one

C14H18O3 — CID 15309697

IUPAC(3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one
SMILESC[C@@H]1C(=O)C(C)(C)C2(OCCO2)C2=CC=C[C@H]21
InChIInChI=1S/C14H18O3/c1-9-10-5-4-6-11(10)14(16-7-8-17-14)13(2,3)12(9)15/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyXXQUVBMGMJFGIZ-UWVGGRQHSA-N
MW234.29 g/mol
LogP2.09
Rot. Bonds

About (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one

(3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one (PubChem CID 15309697) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one.

Molecular Properties

Compound Name(3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one
PubChem CID15309697
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one
SMILESC[C@@H]1C(=O)C(C)(C)C2(OCCO2)C2=CC=C[C@H]21
InChIInChI=1S/C14H18O3/c1-9-10-5-4-6-11(10)14(16-7-8-17-14)13(2,3)12(9)15/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyXXQUVBMGMJFGIZ-UWVGGRQHSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one with MolForge

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Related Compounds

(3'aS,4'S,6'R)-4',6'-dipropylspiro[1,3-dioxolane-2,7'-4,6-dihydro-3aH-indene]-5'-one
CID 177438397
(1R,2R,8R)-7,7-dimethyltricyclo[6.2.1.02,6]undeca-3,5-dien-9-one
CID 15818376
6,6,7,10-tetramethyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 11117312
8a-methyl-3,4a-dihydro-2H-chromen-4-one
CID 163567910
(2S,3R)-2,3-dimethyl-2,3,3a,7a-tetrahydroinden-1-one
CID 11105670
2-methyl-2-[(1R,2R)-2-methylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 10702587
7-methoxy-3a,7a-dihydro-1-benzofuran-3-one
CID 91663128
8-methyl-1,4-dioxaspiro[4.4]nonan-9-one
CID 11062628
2-oxatricyclo[5.3.0.01,3]deca-4,6-dien-8-ol
CID 171617078
(3aR,7R,7aS)-7,7a-dimethylspiro[1,3,3a,4,6,7-hexahydroindene-5,2'-1,3-dioxolane]-2-one
CID 15226618
3-methyl-5-(5-methylcyclopenta-1,3-dien-1-yl)-10-oxatricyclo[5.3.0.01,3]deca-4,6-diene-8-carboxylic acid
CID 90944660
4-amino-2,2-dimethyloxolan-3-one
CID 126990472

Frequently Asked Questions

What is the IUPAC name of (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one?
The IUPAC name of (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one (CID 15309697) is (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one.
What is the SMILES notation for (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one?
The canonical SMILES for (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one is C[C@@H]1C(=O)C(C)(C)C2(OCCO2)C2=CC=C[C@H]21.
What is the InChIKey of (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one?
The InChIKey is XXQUVBMGMJFGIZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-10-5-4-6-11(10)14(16-7-8-17-14)13(2,3)12(9)15/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one?
(3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one has a molecular weight of 234.29 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4'S)-4',6',6'-trimethylspiro[1,3-dioxolane-2,7'-3a,4-dihydroindene]-5'-one is sourced from PubChem (CID 15309697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).