4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

C21H26O9 — CID 162987520

IUPAC4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
SMILESCC(C)(O)[C@H](O)COc1c2occc2c(OC[C@H](O)C(C)(C)O)c2ccc(=O)oc12
InChIInChI=1S/C21H26O9/c1-20(2,25)13(22)9-28-16-11-5-6-15(24)30-18(11)19(17-12(16)7-8-27-17)29-10-14(23)21(3,4)26/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKeyKWEVWSFHZRLPIY-UONOGXRCSA-N
MW422.43 g/mol
LogP1.56
Rot. Bonds8

About 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one

4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one (PubChem CID 162987520) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
PubChem CID162987520
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
SMILESCC(C)(O)[C@H](O)COc1c2occc2c(OC[C@H](O)C(C)(C)O)c2ccc(=O)oc12
InChIInChI=1S/C21H26O9/c1-20(2,25)13(22)9-28-16-11-5-6-15(24)30-18(11)19(17-12(16)7-8-27-17)29-10-14(23)21(3,4)26/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14+/m0/s1
InChIKeyKWEVWSFHZRLPIY-UONOGXRCSA-N
XLogP1.56
TPSA142.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-(trideuteriomethoxy)furo[3,2-g]chromen-7-one
CID 171382402
6-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-methoxyfuro[2,3-h]chromen-2-one
CID 15596587
9-[(2S)-3-chloro-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 163042488
9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 10985146
4-(2-hydroxy-3-methoxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one
CID 102165492
9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
CID 70697917
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)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 91885198
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
[3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] acetate
CID 162940098
(4S,6R,7R)-4,6,7-trihydroxy-2,6-dimethyl-8-(7-oxofuro[3,2-g]chromen-4-yl)oxyoct-2-enoic acid
CID 162956678
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one (CID 162987520) is 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one is CC(C)(O)[C@H](O)COc1c2occc2c(OC[C@H](O)C(C)(C)O)c2ccc(=O)oc12.
What is the InChIKey of 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one?
The InChIKey is KWEVWSFHZRLPIY-UONOGXRCSA-N. The full InChI is InChI=1S/C21H26O9/c1-20(2,25)13(22)9-28-16-11-5-6-15(24)30-18(11)19(17-12(16)7-8-27-17)29-10-14(23)21(3,4)26/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one?
4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one has a molecular weight of 422.43 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 162987520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).