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

C14H18O6 — CID 10802819

IUPAC(2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESCC1CO[C@@]2(CC1=O)O[C@@H]1CC(C(=O)O)CC[C@@H]1C2=O
InChIInChI=1S/C14H18O6/c1-7-6-19-14(5-10(7)15)12(16)9-3-2-8(13(17)18)4-11(9)20-14/h7-9,11H,2-6H2,1H3,(H,17,18)/t7?,8?,9-,11+,14-/m0/s1
InChIKeyJPEICNGEKVVQAC-NSFSHWFSSA-N
MW282.29 g/mol
LogP0.78
Rot. Bonds1

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

(2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (PubChem CID 10802819) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
PubChem CID10802819
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid
SMILESCC1CO[C@@]2(CC1=O)O[C@@H]1CC(C(=O)O)CC[C@@H]1C2=O
InChIInChI=1S/C14H18O6/c1-7-6-19-14(5-10(7)15)12(16)9-3-2-8(13(17)18)4-11(9)20-14/h7-9,11H,2-6H2,1H3,(H,17,18)/t7?,8?,9-,11+,14-/m0/s1
InChIKeyJPEICNGEKVVQAC-NSFSHWFSSA-N
XLogP0.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid (CID 10802819) is (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid is CC1CO[C@@]2(CC1=O)O[C@@H]1CC(C(=O)O)CC[C@@H]1C2=O.
What is the InChIKey of (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
The InChIKey is JPEICNGEKVVQAC-NSFSHWFSSA-N. The full InChI is InChI=1S/C14H18O6/c1-7-6-19-14(5-10(7)15)12(16)9-3-2-8(13(17)18)4-11(9)20-14/h7-9,11H,2-6H2,1H3,(H,17,18)/t7?,8?,9-,11+,14-/m0/s1.
What are the key properties of (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid?
(2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-5'-methyl-3,4'-dioxospiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid is sourced from PubChem (CID 10802819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).