methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

C22H26O10 — CID 162952961

IUPACmethyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILESCOC(=O)C1CC(O)C2(O)C(=O)C3(CC(OC(=O)c4ccc(O)cc4)C(C)CO3)OC2C1
InChIInChI=1S/C22H26O10/c1-11-10-30-21(9-15(11)31-19(26)12-3-5-14(23)6-4-12)20(27)22(28)16(24)7-13(18(25)29-2)8-17(22)32-21/h3-6,11,13,15-17,23-24,28H,7-10H2,1-2H3
InChIKeyLWKQMJMZQKJRPU-UHFFFAOYSA-N
MW450.44 g/mol
LogP0.31
Rot. Bonds3

About methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate (PubChem CID 162952961) has the molecular formula C22H26O10 and a molecular weight of 450.44 g/mol. Its IUPAC name is methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate.

Molecular Properties

Compound Namemethyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
PubChem CID162952961
Molecular FormulaC22H26O10
Molecular Weight450.44 g/mol
Exact Mass450.15
IUPAC Namemethyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILESCOC(=O)C1CC(O)C2(O)C(=O)C3(CC(OC(=O)c4ccc(O)cc4)C(C)CO3)OC2C1
InChIInChI=1S/C22H26O10/c1-11-10-30-21(9-15(11)31-19(26)12-3-5-14(23)6-4-12)20(27)22(28)16(24)7-13(18(25)29-2)8-17(22)32-21/h3-6,11,13,15-17,23-24,28H,7-10H2,1-2H3
InChIKeyLWKQMJMZQKJRPU-UHFFFAOYSA-N
XLogP0.31
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?
The IUPAC name of methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate (CID 162952961) is methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate.
What is the SMILES notation for methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?
The canonical SMILES for methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate is COC(=O)C1CC(O)C2(O)C(=O)C3(CC(OC(=O)c4ccc(O)cc4)C(C)CO3)OC2C1.
What is the InChIKey of methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?
The InChIKey is LWKQMJMZQKJRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O10/c1-11-10-30-21(9-15(11)31-19(26)12-3-5-14(23)6-4-12)20(27)22(28)16(24)7-13(18(25)29-2)8-17(22)32-21/h3-6,11,13,15-17,23-24,28H,7-10H2,1-2H3.
What are the key properties of methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?
methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate is sourced from PubChem (CID 162952961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).