(3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one

C22H21NO8 — CID 170990200

IUPAC(3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cc2ccncc2c(O)c1Cc1c(O)c(OC)c2c(c1O)C(=O)O[C@H]2[C@@H](C)O
InChIInChI=1S/C22H21NO8/c1-9(24)20-16-15(22(28)31-20)18(26)12(19(27)21(16)30-3)7-11-14(29-2)6-10-4-5-23-8-13(10)17(11)25/h4-6,8-9,20,24-27H,7H2,1-3H3/t9-,20+/m1/s1
InChIKeyNFFUVNFCLOABEJ-YBYGRFCBSA-N
MW427.41 g/mol
LogP2.55
Rot. Bonds5

About (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one

(3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one (PubChem CID 170990200) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one
PubChem CID170990200
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name(3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one
SMILESCOc1cc2ccncc2c(O)c1Cc1c(O)c(OC)c2c(c1O)C(=O)O[C@H]2[C@@H](C)O
InChIInChI=1S/C22H21NO8/c1-9(24)20-16-15(22(28)31-20)18(26)12(19(27)21(16)30-3)7-11-14(29-2)6-10-4-5-23-8-13(10)17(11)25/h4-6,8-9,20,24-27H,7H2,1-3H3/t9-,20+/m1/s1
InChIKeyNFFUVNFCLOABEJ-YBYGRFCBSA-N
XLogP2.55
TPSA138.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one (CID 170990200) is (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one is COc1cc2ccncc2c(O)c1Cc1c(O)c(OC)c2c(c1O)C(=O)O[C@H]2[C@@H](C)O.
What is the InChIKey of (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one?
The InChIKey is NFFUVNFCLOABEJ-YBYGRFCBSA-N. The full InChI is InChI=1S/C22H21NO8/c1-9(24)20-16-15(22(28)31-20)18(26)12(19(27)21(16)30-3)7-11-14(29-2)6-10-4-5-23-8-13(10)17(11)25/h4-6,8-9,20,24-27H,7H2,1-3H3/t9-,20+/m1/s1.
What are the key properties of (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one?
(3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one has a molecular weight of 427.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,7-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-[(8-hydroxy-6-methoxyisoquinolin-7-yl)methyl]-4-methoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 170990200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).