2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one

C22H22O8 — CID 42607739

IUPAC2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
SMILESCc1c(O[C@@H]2OC(C)[C@H](O)[C@H](O)C2O)ccc2c1OC(=Cc1ccc(O)cc1)C2=O
InChIInChI=1S/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3/t11?,17-,19-,20?,22-/m0/s1
InChIKeyQAHBZNNBXKMITG-HTAXITMSSA-N
MW414.41 g/mol
LogP1.52
Rot. Bonds3

About 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one

2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one (PubChem CID 42607739) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
PubChem CID42607739
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one
SMILESCc1c(O[C@@H]2OC(C)[C@H](O)[C@H](O)C2O)ccc2c1OC(=Cc1ccc(O)cc1)C2=O
InChIInChI=1S/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3/t11?,17-,19-,20?,22-/m0/s1
InChIKeyQAHBZNNBXKMITG-HTAXITMSSA-N
XLogP1.52
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one?
The IUPAC name of 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one (CID 42607739) is 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one is Cc1c(O[C@@H]2OC(C)[C@H](O)[C@H](O)C2O)ccc2c1OC(=Cc1ccc(O)cc1)C2=O.
What is the InChIKey of 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one?
The InChIKey is QAHBZNNBXKMITG-HTAXITMSSA-N. The full InChI is InChI=1S/C22H22O8/c1-10-15(30-22-20(27)19(26)17(24)11(2)28-22)8-7-14-18(25)16(29-21(10)14)9-12-3-5-13(23)6-4-12/h3-9,11,17,19-20,22-24,26-27H,1-2H3/t11?,17-,19-,20?,22-/m0/s1.
What are the key properties of 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one?
2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one has a molecular weight of 414.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyphenyl)methylidene]-7-methyl-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-benzofuran-3-one is sourced from PubChem (CID 42607739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).