(3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one

C17H24O3 — CID 16734956

IUPAC(3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
SMILESCC1(C)OCC2(CO1)CC1=C3C(=O)CC[C@H]3CC[C@H]1C2
InChIInChI=1S/C17H24O3/c1-16(2)19-9-17(10-20-16)7-12-4-3-11-5-6-14(18)15(11)13(12)8-17/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyMDFAGOUNQGIXPB-NEPJUHHUSA-N
MW276.38 g/mol
LogP3.24
Rot. Bonds

About (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one

(3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one (PubChem CID 16734956) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one.

Molecular Properties

Compound Name(3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
PubChem CID16734956
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
SMILESCC1(C)OCC2(CO1)CC1=C3C(=O)CC[C@H]3CC[C@H]1C2
InChIInChI=1S/C17H24O3/c1-16(2)19-9-17(10-20-16)7-12-4-3-11-5-6-14(18)15(11)13(12)8-17/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyMDFAGOUNQGIXPB-NEPJUHHUSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one with MolForge

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Related Compounds

3'-Butyl-2,2-dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 135020344
2,2-Dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11106948
2,2,3'-Trimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11459011
CID 12128842
CID 12128842
CID 101022156
CID 101022156
3'-Methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 101238769
2-Methyl-1-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]propan-1-one
CID 101392161
Cyclohexyl-[1-(2,8,8-trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)cyclopropyl]methanone
CID 101392162
1-(2,8,8-Trimethyl-7,9-dioxaspiro[4.5]dec-2-en-3-yl)butan-1-one
CID 101992061
(3'aR,5'aS)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
CID 102089082
2,2,3'-trimethylspiro[1,3-dioxane-5,1'-5,6,7,7a-tetrahydro-2H-indene]-4'-one
CID 177612186

Frequently Asked Questions

What is the IUPAC name of (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one?
The IUPAC name of (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one (CID 16734956) is (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one.
What is the SMILES notation for (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one?
The canonical SMILES for (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one is CC1(C)OCC2(CO1)CC1=C3C(=O)CC[C@H]3CC[C@H]1C2.
What is the InChIKey of (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one?
The InChIKey is MDFAGOUNQGIXPB-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2)19-9-17(10-20-16)7-12-4-3-11-5-6-14(18)15(11)13(12)8-17/h11-12H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one?
(3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one has a molecular weight of 276.38 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5'aS)-2,2-dimethylspiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one is sourced from PubChem (CID 16734956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).