9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one

C26H24O11 — CID 156626931

IUPAC9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
SMILESO=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc(CO)c(CO)cc1c2OC1OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H24O11/c27-6-12-3-14-15(4-13(12)7-28)24(37-26-23(31)22(30)17(29)9-34-26)16-8-33-25(32)21(16)20(14)11-1-2-18-19(5-11)36-10-35-18/h1-5,17,22-23,26-31H,6-10H2/t17-,22-,23+,26?/m0/s1
InChIKeyFRPKXINFRCVOBZ-BDIREPLNSA-N
MW512.47 g/mol
LogP0.71
Rot. Bonds5

About 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one

9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 156626931) has the molecular formula C26H24O11 and a molecular weight of 512.47 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID156626931
Molecular FormulaC26H24O11
Molecular Weight512.47 g/mol
Exact Mass512.13
IUPAC Name9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
SMILESO=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc(CO)c(CO)cc1c2OC1OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H24O11/c27-6-12-3-14-15(4-13(12)7-28)24(37-26-23(31)22(30)17(29)9-34-26)16-8-33-25(32)21(16)20(14)11-1-2-18-19(5-11)36-10-35-18/h1-5,17,22-23,26-31H,6-10H2/t17-,22-,23+,26?/m0/s1
InChIKeyFRPKXINFRCVOBZ-BDIREPLNSA-N
XLogP0.71
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one with MolForge

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Related Compounds

[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 156626893
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
CID 156626899
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one
CID 162025952
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate
CID 156626925
9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 162959825
9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
CID 14731302
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-(3-hydroxypropoxy)-3H-benzo[f][2]benzofuran-1-one
CID 129085928
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-propoxy-3H-benzo[f][2]benzofuran-1-one
CID 158694845
2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]acetamide
CID 156626887
[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate
CID 156626863
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate
CID 159277610
[2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-methoxy-5-methyloxan-3-yl] acetate
CID 118516900

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one (CID 156626931) is 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one is O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc(CO)c(CO)cc1c2OC1OC[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is FRPKXINFRCVOBZ-BDIREPLNSA-N. The full InChI is InChI=1S/C26H24O11/c27-6-12-3-14-15(4-13(12)7-28)24(37-26-23(31)22(30)17(29)9-34-26)16-8-33-25(32)21(16)20(14)11-1-2-18-19(5-11)36-10-35-18/h1-5,17,22-23,26-31H,6-10H2/t17-,22-,23+,26?/m0/s1.
What are the key properties of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one?
9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 512.47 g/mol, XLogP of 0.71, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 156626931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).