9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one

C48H42O15 — CID 162899756

IUPAC9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESC=C(C)[C@@H](COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)[C@H](O)COc1c2c(cc3ccoc13)C=C[C@]1(O2)O[C@H](COc2c3occc3cc3ccc(=O)oc23)C(C)(C)O1
InChIInChI=1S/C48H42O15/c1-25(2)32(22-55-43-37-29(12-16-52-37)19-26-7-9-35(50)58-40(26)43)60-46(3,4)33(49)23-56-45-39-31(14-18-54-39)21-28-11-15-48(62-42(28)45)61-34(47(5,6)63-48)24-57-44-38-30(13-17-53-38)20-27-8-10-36(51)59-41(27)44/h7-21,32-34,49H,1,22-24H2,2-6H3/t32-,33-,34-,48-/m1/s1
InChIKeyNTWDPJZQXCEWOS-BAMQXESDSA-N
MW858.85 g/mol
LogP9.03
Rot. Bonds13

About 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one

9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one (PubChem CID 162899756) has the molecular formula C48H42O15 and a molecular weight of 858.85 g/mol. Its IUPAC name is 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID162899756
Molecular FormulaC48H42O15
Molecular Weight858.85 g/mol
Exact Mass858.25
IUPAC Name9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESC=C(C)[C@@H](COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)[C@H](O)COc1c2c(cc3ccoc13)C=C[C@]1(O2)O[C@H](COc2c3occc3cc3ccc(=O)oc23)C(C)(C)O1
InChIInChI=1S/C48H42O15/c1-25(2)32(22-55-43-37-29(12-16-52-37)19-26-7-9-35(50)58-40(26)43)60-46(3,4)33(49)23-56-45-39-31(14-18-54-39)21-28-11-15-48(62-42(28)45)61-34(47(5,6)63-48)24-57-44-38-30(13-17-53-38)20-27-8-10-36(51)59-41(27)44/h7-21,32-34,49H,1,22-24H2,2-6H3/t32-,33-,34-,48-/m1/s1
InChIKeyNTWDPJZQXCEWOS-BAMQXESDSA-N
XLogP9.03
TPSA184.68 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.85
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one with MolForge

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Related Compounds

9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 10769724
9-[(2R)-2-hydroxy-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 10674926
9-[(2R)-2-hydroxy-3-[(2R)-3-[(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 102412646
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 91885198
4-[[(2R,4R)-4'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 11135677
4-[[(2S,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 155558463
9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
CID 162890113
9-(3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one
CID 88593145
9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 26123114
9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 163032270
9-[(2S)-3,3-dimethyloxiran-2-yl]oxyfuro[3,2-g]chromen-7-one
CID 162888730
[3-hydroxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] acetate
CID 90474884

Frequently Asked Questions

What is the IUPAC name of 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one (CID 162899756) is 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one is C=C(C)[C@@H](COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)[C@H](O)COc1c2c(cc3ccoc13)C=C[C@]1(O2)O[C@H](COc2c3occc3cc3ccc(=O)oc23)C(C)(C)O1.
What is the InChIKey of 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one?
The InChIKey is NTWDPJZQXCEWOS-BAMQXESDSA-N. The full InChI is InChI=1S/C48H42O15/c1-25(2)32(22-55-43-37-29(12-16-52-37)19-26-7-9-35(50)58-40(26)43)60-46(3,4)33(49)23-56-45-39-31(14-18-54-39)21-28-11-15-48(62-42(28)45)61-34(47(5,6)63-48)24-57-44-38-30(13-17-53-38)20-27-8-10-36(51)59-41(27)44/h7-21,32-34,49H,1,22-24H2,2-6H3/t32-,33-,34-,48-/m1/s1.
What are the key properties of 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one?
9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one has a molecular weight of 858.85 g/mol, XLogP of 9.03, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2S,4R)-9'-[(2R)-2-hydroxy-3-methyl-3-[(2S)-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybut-3-en-2-yl]oxybutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 162899756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).