4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one

C21H24O7 — CID 11646755

IUPAC4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@@H](O)COc2c3ccoc3cc3oc(=O)ccc23)O1
InChIInChI=1S/C21H24O7/c1-20(2,24)17-6-8-21(3,28-17)16(22)11-26-19-12-4-5-18(23)27-15(12)10-14-13(19)7-9-25-14/h4-5,7,9-10,16-17,22,24H,6,8,11H2,1-3H3/t16-,17-,21+/m0/s1
InChIKeyURTUKYUOMNRDDS-XGHQBKJUSA-N
MW388.42 g/mol
LogP2.99
Rot. Bonds5

About 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one

4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one (PubChem CID 11646755) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one
PubChem CID11646755
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@@H](O)COc2c3ccoc3cc3oc(=O)ccc23)O1
InChIInChI=1S/C21H24O7/c1-20(2,24)17-6-8-21(3,28-17)16(22)11-26-19-12-4-5-18(23)27-15(12)10-14-13(19)7-9-25-14/h4-5,7,9-10,16-17,22,24H,6,8,11H2,1-3H3/t16-,17-,21+/m0/s1
InChIKeyURTUKYUOMNRDDS-XGHQBKJUSA-N
XLogP2.99
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyloxan-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 73050517
[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
[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] 3-methylbut-2-enoate
CID 163077063
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-propoxyfuro[3,2-g]chromen-7-one
CID 86101667
4-[(2S)-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 162932863
4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 163023570
4-[(Z)-but-2-enoxy]furo[3,2-g]chromen-7-one
CID 142092085
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311
4-(6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy)furo[3,2-g]chromen-7-one
CID 73045698
4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
CID 53316972

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one (CID 11646755) is 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one is CC(C)(O)[C@@H]1CC[C@](C)([C@@H](O)COc2c3ccoc3cc3oc(=O)ccc23)O1.
What is the InChIKey of 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one?
The InChIKey is URTUKYUOMNRDDS-XGHQBKJUSA-N. The full InChI is InChI=1S/C21H24O7/c1-20(2,24)17-6-8-21(3,28-17)16(22)11-26-19-12-4-5-18(23)27-15(12)10-14-13(19)7-9-25-14/h4-5,7,9-10,16-17,22,24H,6,8,11H2,1-3H3/t16-,17-,21+/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one?
4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one has a molecular weight of 388.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-2-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 11646755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).