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

C15H20O7 — CID 11823094

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CC(=O)[C@H](OC(C)=O)[C@@H]2[C@H]1CCC21OCCO1
InChIInChI=1S/C15H20O7/c1-8(16)22-13-11(17)7-10(14(18)19-2)9-3-4-15(12(9)13)20-5-6-21-15/h9-10,12-13H,3-7H2,1-2H3/t9-,10-,12-,13-/m0/s1
InChIKeyXOKILBXJNGFESV-UKJIMTQDSA-N
MW312.32 g/mol
LogP0.45
Rot. Bonds2

About 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

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 (PubChem CID 11823094) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11823094
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CC(=O)[C@H](OC(C)=O)[C@@H]2[C@H]1CCC21OCCO1
InChIInChI=1S/C15H20O7/c1-8(16)22-13-11(17)7-10(14(18)19-2)9-3-4-15(12(9)13)20-5-6-21-15/h9-10,12-13H,3-7H2,1-2H3/t9-,10-,12-,13-/m0/s1
InChIKeyXOKILBXJNGFESV-UKJIMTQDSA-N
XLogP0.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 58708482
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
cis-methyl (1R,2S)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclobutane-1-carboxylate
CID 134922721
methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 167093040
methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11424356
trans-methyl (1S,4S)-4-acetyloxy-2,5-dioxocyclohexane-1-carboxylate
CID 42552848
(17-acetyloxy-4-methoxy-13-methyl-16-oxo-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123359784
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 121006982
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
methyl (8-oxo-1,4-dioxaspiro[4.5]decan-7-yl) carbonate
CID 134867325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CC(=O)[C@H](OC(C)=O)[C@@H]2[C@H]1CCC21OCCO1.
What is the InChIKey of 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?
The InChIKey is XOKILBXJNGFESV-UKJIMTQDSA-N. The full InChI is InChI=1S/C15H20O7/c1-8(16)22-13-11(17)7-10(14(18)19-2)9-3-4-15(12(9)13)20-5-6-21-15/h9-10,12-13H,3-7H2,1-2H3/t9-,10-,12-,13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 312.32 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11823094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).