[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

C30H30O9 — CID 118516900

IUPAC[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
SMILESCOC1C(C)COC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(C)c(C)cc24)C(=O)OC3)C1OC(C)=O
InChIInChI=1S/C30H30O9/c1-14-8-19-20(9-15(14)2)27(39-30-28(38-17(4)31)26(33-5)16(3)11-35-30)21-12-34-29(32)25(21)24(19)18-6-7-22-23(10-18)37-13-36-22/h6-10,16,26,28,30H,11-13H2,1-5H3
InChIKeyABGNCTQBOPPBCI-UHFFFAOYSA-N
MW534.56 g/mol
LogP4.84
Rot. Bonds5

About [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

[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 (PubChem CID 118516900) has the molecular formula C30H30O9 and a molecular weight of 534.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118516900
Molecular FormulaC30H30O9
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Name[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
SMILESCOC1C(C)COC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(C)c(C)cc24)C(=O)OC3)C1OC(C)=O
InChIInChI=1S/C30H30O9/c1-14-8-19-20(9-15(14)2)27(39-30-28(38-17(4)31)26(33-5)16(3)11-35-30)21-12-34-29(32)25(21)24(19)18-6-7-22-23(10-18)37-13-36-22/h6-10,16,26,28,30H,11-13H2,1-5H3
InChIKeyABGNCTQBOPPBCI-UHFFFAOYSA-N
XLogP4.84
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

[2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4,5-dimethoxyoxan-3-yl] acetate
CID 75240907
[(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
[(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-methoxy-6,7-dimethyl-3H-benzo[f][2]benzofuran-1-one
CID 118529965
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
[(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
[(3R,4S,5R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-(dimethylcarbamoyloxy)-5-prop-2-enoxycarbonyloxyoxan-3-yl] prop-2-enyl carbonate
CID 163201950
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)-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
[(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
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
[(3R,4S,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-5-ethoxycarbonyloxy-6-methyl-3-prop-2-enoxycarbonyloxyoxan-4-yl] butanoate
CID 170079048

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC1C(C)COC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(C)c(C)cc24)C(=O)OC3)C1OC(C)=O.
What is the InChIKey of [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?
The InChIKey is ABGNCTQBOPPBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O9/c1-14-8-19-20(9-15(14)2)27(39-30-28(38-17(4)31)26(33-5)16(3)11-35-30)21-12-34-29(32)25(21)24(19)18-6-7-22-23(10-18)37-13-36-22/h6-10,16,26,28,30H,11-13H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 534.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118516900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).