methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate

C15H20O6 — CID 10565853

IUPACmethyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]2C(=O)[C@]3(CC(=O)[C@H](C)CO3)O[C@@H]2C1
InChIInChI=1S/C15H20O6/c1-8-7-20-15(6-11(8)16)13(17)10-4-3-9(14(18)19-2)5-12(10)21-15/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-,15+/m1/s1
InChIKeyZYBCACIECZQPPM-BAGMCGHXSA-N
MW296.32 g/mol
LogP0.87
Rot. Bonds1

About methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate

methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate (PubChem CID 10565853) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
PubChem CID10565853
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]2C(=O)[C@]3(CC(=O)[C@H](C)CO3)O[C@@H]2C1
InChIInChI=1S/C15H20O6/c1-8-7-20-15(6-11(8)16)13(17)10-4-3-9(14(18)19-2)5-12(10)21-15/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-,15+/m1/s1
InChIKeyZYBCACIECZQPPM-BAGMCGHXSA-N
XLogP0.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate?
The IUPAC name of methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate (CID 10565853) is methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate.
What is the SMILES notation for methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate?
The canonical SMILES for methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate is COC(=O)[C@H]1CC[C@@H]2C(=O)[C@]3(CC(=O)[C@H](C)CO3)O[C@@H]2C1.
What is the InChIKey of methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate?
The InChIKey is ZYBCACIECZQPPM-BAGMCGHXSA-N. The full InChI is InChI=1S/C15H20O6/c1-8-7-20-15(6-11(8)16)13(17)10-4-3-9(14(18)19-2)5-12(10)21-15/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-,15+/m1/s1.
What are the key properties of methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate?
methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,5'R,6S,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylate is sourced from PubChem (CID 10565853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).