methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

C22H26O9 — CID 45268813

IUPACmethyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@]2(O)C(=O)[C@]3(C[C@H](OC(=O)c4ccccc4)[C@H](C)CO3)O[C@@H]2C1
InChIInChI=1S/C22H26O9/c1-12-11-29-21(10-15(12)30-19(25)13-6-4-3-5-7-13)20(26)22(27)16(23)8-14(18(24)28-2)9-17(22)31-21/h3-7,12,14-17,23,27H,8-11H2,1-2H3/t12-,14+,15+,16-,17-,21+,22-/m1/s1
InChIKeyWOAOYJSNCNMIET-LMEHYVAVSA-N
MW434.44 g/mol
LogP0.61
Rot. Bonds3

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

methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate (PubChem CID 45268813) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
PubChem CID45268813
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Namemethyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@]2(O)C(=O)[C@]3(C[C@H](OC(=O)c4ccccc4)[C@H](C)CO3)O[C@@H]2C1
InChIInChI=1S/C22H26O9/c1-12-11-29-21(10-15(12)30-19(25)13-6-4-3-5-7-13)20(26)22(27)16(23)8-14(18(24)28-2)9-17(22)31-21/h3-7,12,14-17,23,27H,8-11H2,1-2H3/t12-,14+,15+,16-,17-,21+,22-/m1/s1
InChIKeyWOAOYJSNCNMIET-LMEHYVAVSA-N
XLogP0.61
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-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 (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?
The IUPAC name of methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate (CID 45268813) is methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate.
What is the SMILES notation for methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?
The canonical SMILES for methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate is COC(=O)[C@H]1C[C@@H](O)[C@]2(O)C(=O)[C@]3(C[C@H](OC(=O)c4ccccc4)[C@H](C)CO3)O[C@@H]2C1.
What is the InChIKey of methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?
The InChIKey is WOAOYJSNCNMIET-LMEHYVAVSA-N. The full InChI is InChI=1S/C22H26O9/c1-12-11-29-21(10-15(12)30-19(25)13-6-4-3-5-7-13)20(26)22(27)16(23)8-14(18(24)28-2)9-17(22)31-21/h3-7,12,14-17,23,27H,8-11H2,1-2H3/t12-,14+,15+,16-,17-,21+,22-/m1/s1.
What are the key properties of methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate?
methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate is sourced from PubChem (CID 45268813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).