methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate

C13H16O5 — CID 10879575

IUPACmethyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
SMILESCOC(=O)C1=CC(=O)C[C@H]2[C@@H]1CCC21OCCO1
InChIInChI=1S/C13H16O5/c1-16-12(15)10-6-8(14)7-11-9(10)2-3-13(11)17-4-5-18-13/h6,9,11H,2-5,7H2,1H3/t9-,11+/m1/s1
InChIKeyROKSNNRXMXBPNA-KOLCDFICSA-N
MW252.27 g/mol
LogP0.83
Rot. Bonds1

About methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate

methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate (PubChem CID 10879575) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate.

Molecular Properties

Compound Namemethyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
PubChem CID10879575
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
SMILESCOC(=O)C1=CC(=O)C[C@H]2[C@@H]1CCC21OCCO1
InChIInChI=1S/C13H16O5/c1-16-12(15)10-6-8(14)7-11-9(10)2-3-13(11)17-4-5-18-13/h6,9,11H,2-5,7H2,1H3/t9-,11+/m1/s1
InChIKeyROKSNNRXMXBPNA-KOLCDFICSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate with MolForge

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Related Compounds

(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11252354
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
7'-methylspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
CID 559651
methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353122
[(3S,4S,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353121
methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
CID 118298660
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748
methyl (3'aR,4'S,7'R,7'aS)-7'-acetyloxy-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,4,5,7,7a-hexahydro-2H-indene]-4'-carboxylate
CID 11823094
methyl (1S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 142950984
methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate
CID 74418441
methyl 5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 118994188

Frequently Asked Questions

What is the IUPAC name of methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate?
The IUPAC name of methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate (CID 10879575) is methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate.
What is the SMILES notation for methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate?
The canonical SMILES for methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate is COC(=O)C1=CC(=O)C[C@H]2[C@@H]1CCC21OCCO1.
What is the InChIKey of methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate?
The InChIKey is ROKSNNRXMXBPNA-KOLCDFICSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-12(15)10-6-8(14)7-11-9(10)2-3-13(11)17-4-5-18-13/h6,9,11H,2-5,7H2,1H3/t9-,11+/m1/s1.
What are the key properties of methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate?
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate is sourced from PubChem (CID 10879575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).