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

C15H20O3 — CID 102089082

IUPAC(3'aR,5'aS)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
SMILESO=C1CC[C@H]2CC[C@H]3CC4(COCOC4)CC3=C12
InChIInChI=1S/C15H20O3/c16-13-4-3-10-1-2-11-5-15(6-12(11)14(10)13)7-17-9-18-8-15/h10-11H,1-9H2/t10-,11+/m1/s1
InChIKeyQTZINSXPNBVIRR-MNOVXSKESA-N
MW248.32 g/mol
LogP2.46
Rot. Bonds

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

(3'aR,5'aS)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one (PubChem CID 102089082) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3'aR,5'aS)-spiro[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)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
PubChem CID102089082
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3'aR,5'aS)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one
SMILESO=C1CC[C@H]2CC[C@H]3CC4(COCOC4)CC3=C12
InChIInChI=1S/C15H20O3/c16-13-4-3-10-1-2-11-5-15(6-12(11)14(10)13)7-17-9-18-8-15/h10-11H,1-9H2/t10-,11+/m1/s1
InChIKeyQTZINSXPNBVIRR-MNOVXSKESA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aR,5'aS)-spiro[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
(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
3'-Methyl-2,2-dipentylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 101238769
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)-spiro[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)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one (CID 102089082) is (3'aR,5'aS)-spiro[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)-spiro[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)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one is O=C1CC[C@H]2CC[C@H]3CC4(COCOC4)CC3=C12.
What is the InChIKey of (3'aR,5'aS)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one?
The InChIKey is QTZINSXPNBVIRR-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20O3/c16-13-4-3-10-1-2-11-5-15(6-12(11)14(10)13)7-17-9-18-8-15/h10-11H,1-9H2/t10-,11+/m1/s1.
What are the key properties of (3'aR,5'aS)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one?
(3'aR,5'aS)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one has a molecular weight of 248.32 g/mol, XLogP of 2.46, 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)-spiro[1,3-dioxane-5,7'-2,3,3a,4,5,5a,6,8-octahydro-as-indacene]-1'-one is sourced from PubChem (CID 102089082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).