[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate

C17H20O5 — CID 23426587

IUPAC[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate
SMILESCC(=O)OCC1=CC=C[C@@]2(C)C[C@]3(C[C@@H]12)C(=O)O[C@H]1O[C@]13C
InChIInChI=1S/C17H20O5/c1-10(18)20-8-11-5-4-6-15(2)9-17(7-12(11)15)13(19)21-14-16(17,3)22-14/h4-6,12,14H,7-9H2,1-3H3/t12-,14-,15-,16+,17+/m0/s1
InChIKeyBDSXZZAVGRHBQR-ZZTPXLKCSA-N
MW304.34 g/mol
LogP2.12
Rot. Bonds2

About [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate

[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate (PubChem CID 23426587) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate
PubChem CID23426587
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate
SMILESCC(=O)OCC1=CC=C[C@@]2(C)C[C@]3(C[C@@H]12)C(=O)O[C@H]1O[C@]13C
InChIInChI=1S/C17H20O5/c1-10(18)20-8-11-5-4-6-15(2)9-17(7-12(11)15)13(19)21-14-16(17,3)22-14/h4-6,12,14H,7-9H2,1-3H3/t12-,14-,15-,16+,17+/m0/s1
InChIKeyBDSXZZAVGRHBQR-ZZTPXLKCSA-N
XLogP2.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate?
The IUPAC name of [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate (CID 23426587) is [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate.
What is the SMILES notation for [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate?
The canonical SMILES for [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate is CC(=O)OCC1=CC=C[C@@]2(C)C[C@]3(C[C@@H]12)C(=O)O[C@H]1O[C@]13C.
What is the InChIKey of [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate?
The InChIKey is BDSXZZAVGRHBQR-ZZTPXLKCSA-N. The full InChI is InChI=1S/C17H20O5/c1-10(18)20-8-11-5-4-6-15(2)9-17(7-12(11)15)13(19)21-14-16(17,3)22-14/h4-6,12,14H,7-9H2,1-3H3/t12-,14-,15-,16+,17+/m0/s1.
What are the key properties of [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate?
[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate has a molecular weight of 304.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate is sourced from PubChem (CID 23426587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).