methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate

C19H14O8 — CID 10317061

IUPACmethyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate
SMILESCOC(=O)[C@@]12Oc3ccc(O)cc3[C@@H]1C(=O)C(O)=C2c1ccc(O)c(O)c1
InChIInChI=1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,15,20-23H,1H3/t15-,19+/m1/s1
InChIKeyMWJUVQKVZFIANK-BEFAXECRSA-N
MW370.31 g/mol
LogP1.74
Rot. Bonds2

About methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate

methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate (PubChem CID 10317061) has the molecular formula C19H14O8 and a molecular weight of 370.31 g/mol. Its IUPAC name is methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate
PubChem CID10317061
Molecular FormulaC19H14O8
Molecular Weight370.31 g/mol
Exact Mass370.07
IUPAC Namemethyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate
SMILESCOC(=O)[C@@]12Oc3ccc(O)cc3[C@@H]1C(=O)C(O)=C2c1ccc(O)c(O)c1
InChIInChI=1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,15,20-23H,1H3/t15-,19+/m1/s1
InChIKeyMWJUVQKVZFIANK-BEFAXECRSA-N
XLogP1.74
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate?
The IUPAC name of methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate (CID 10317061) is methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate.
What is the SMILES notation for methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate?
The canonical SMILES for methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate is COC(=O)[C@@]12Oc3ccc(O)cc3[C@@H]1C(=O)C(O)=C2c1ccc(O)c(O)c1.
What is the InChIKey of methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate?
The InChIKey is MWJUVQKVZFIANK-BEFAXECRSA-N. The full InChI is InChI=1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,15,20-23H,1H3/t15-,19+/m1/s1.
What are the key properties of methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate?
methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate has a molecular weight of 370.31 g/mol, XLogP of 1.74, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate is sourced from PubChem (CID 10317061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).