(3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one

C10H10O6 — CID 163065491

IUPAC(3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one
SMILESCO[C@H]1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIInChI=1S/C10H10O6/c1-3-4-5(7(12)8(13)6(3)11)9(14)16-10(4)15-2/h10-13H,1-2H3/t10-/m0/s1
InChIKeyPZBSSTRXBNWBNX-JTQLQIEISA-N
MW226.18 g/mol
LogP0.93
Rot. Bonds1

About (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one

(3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 163065491) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one
PubChem CID163065491
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name(3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one
SMILESCO[C@H]1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIInChI=1S/C10H10O6/c1-3-4-5(7(12)8(13)6(3)11)9(14)16-10(4)15-2/h10-13H,1-2H3/t10-/m0/s1
InChIKeyPZBSSTRXBNWBNX-JTQLQIEISA-N
XLogP0.93
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-5,8-dihydroxy-4-methoxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 155937314
methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate
CID 162815946
(2R,3S,4S,4aR,10bS)-3,4,7,8,9-pentahydroxy-2-(hydroxymethyl)-10-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 101160774
3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
CID 45359375
2-methoxy-3-methyl-5-oxo-2H-furan-4-carbonitrile
CID 46910378
(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CID 162999791
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
CID 162941230
3,9,19,24-tetrahydroxy-5-methoxy-17-methyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),3,8,10,12(26),16(25),17,19-octaene-7,15,21-trione
CID 163175220
(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 162886472
5,7-dihydroxy-3-methoxy-2-(2,3,4,5,6-pentamethylphenyl)-2,3-dihydrochromen-4-one
CID 22954416
(E,2R)-4-[[(6R)-1-hydroxy-6-methoxy-3-methyl-11-oxo-6H-benzo[c][1]benzoxepin-7-yl]oxy]-2-methylbut-3-enoic acid
CID 162862590

Frequently Asked Questions

What is the IUPAC name of (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one (CID 163065491) is (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one is CO[C@H]1OC(=O)c2c(O)c(O)c(O)c(C)c21.
What is the InChIKey of (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is PZBSSTRXBNWBNX-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10O6/c1-3-4-5(7(12)8(13)6(3)11)9(14)16-10(4)15-2/h10-13H,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one?
(3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 226.18 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 163065491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).