5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one

C24H26O8 — CID 159820678

IUPAC5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc(C2C3=C(COC3=O)Cc3cc(CO)c(CO)c(CO)c32)cc(CO)c1OC
InChIInChI=1S/C24H26O8/c1-30-19-6-13(4-15(8-26)23(19)31-2)21-20-12(5-16-11-32-24(29)22(16)21)3-14(7-25)17(9-27)18(20)10-28/h3-4,6,21,25-28H,5,7-11H2,1-2H3
InChIKeyNMEPTMSFTFISLY-UHFFFAOYSA-N
MW442.46 g/mol
LogP1.21
Rot. Bonds7

About 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one

5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 159820678) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID159820678
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc(C2C3=C(COC3=O)Cc3cc(CO)c(CO)c(CO)c32)cc(CO)c1OC
InChIInChI=1S/C24H26O8/c1-30-19-6-13(4-15(8-26)23(19)31-2)21-20-12(5-16-11-32-24(29)22(16)21)3-14(7-25)17(9-27)18(20)10-28/h3-4,6,21,25-28H,5,7-11H2,1-2H3
InChIKeyNMEPTMSFTFISLY-UHFFFAOYSA-N
XLogP1.21
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[2,6-dimethoxy-4-[(5R)-6-oxo-8,9-dihydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]phenyl] benzoate
CID 166834491
5-[3,5-dimethoxy-4-(pyridin-4-ylmethoxy)phenyl]-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 162475835
9-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-4-methoxy-6,9-dihydro-5H-furo[3,4-g]quinazolin-8-one
CID 159674428
[2-(hydroxymethyl)-3,4,5-trimethoxyphenyl]methanol
CID 71399833
1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
CID 87412236
16-(3,4,5-trimethoxyphenyl)-13-oxa-3,10-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),4,7,11(15)-pentaen-14-one
CID 18549655
(17R)-17-(3,4,5-trimethoxyphenyl)-14-oxa-11-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,8,12(16)-tetraen-15-one
CID 95166973
4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
CID 87412289
(5R,5aR,8aR,9R)-5-hydroxy-9-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 59584457
8-(3-hydroxy-4,5-dimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593252
8-(3-bromo-4,5-dimethoxyphenyl)-2,5,12,14-tetraoxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593019
(1,4-dimethoxy-3-methylnaphthalen-2-yl)methanol;(1,4-dimethoxynaphthalen-2-yl)methanol
CID 160859326

Frequently Asked Questions

What is the IUPAC name of 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one (CID 159820678) is 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one is COc1cc(C2C3=C(COC3=O)Cc3cc(CO)c(CO)c(CO)c32)cc(CO)c1OC.
What is the InChIKey of 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is NMEPTMSFTFISLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-30-19-6-13(4-15(8-26)23(19)31-2)21-20-12(5-16-11-32-24(29)22(16)21)3-14(7-25)17(9-27)18(20)10-28/h3-4,6,21,25-28H,5,7-11H2,1-2H3.
What are the key properties of 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one?
5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 442.46 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-tris(hydroxymethyl)-4-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-4,9-dihydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 159820678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).