(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one

C21H26O7 — CID 162848172

IUPAC(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one
SMILESCC[C@H](O)c1cc(=O)oc2c(C(=O)C(C)C)c(O)c3c(c12)O[C@H](C(C)(C)O)C3
InChIInChI=1S/C21H26O7/c1-6-12(22)10-8-14(23)28-20-15(10)19-11(7-13(27-19)21(4,5)26)18(25)16(20)17(24)9(2)3/h8-9,12-13,22,25-26H,6-7H2,1-5H3/t12-,13-/m0/s1
InChIKeyALFZPGQZISPNOG-STQMWFEESA-N
MW390.43 g/mol
LogP2.86
Rot. Bonds5

About (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one

(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one (PubChem CID 162848172) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one
PubChem CID162848172
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one
SMILESCC[C@H](O)c1cc(=O)oc2c(C(=O)C(C)C)c(O)c3c(c12)O[C@H](C(C)(C)O)C3
InChIInChI=1S/C21H26O7/c1-6-12(22)10-8-14(23)28-20-15(10)19-11(7-13(27-19)21(4,5)26)18(25)16(20)17(24)9(2)3/h8-9,12-13,22,25-26H,6-7H2,1-5H3/t12-,13-/m0/s1
InChIKeyALFZPGQZISPNOG-STQMWFEESA-N
XLogP2.86
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-7-oxo-2,3-dihydrofuro[2,3-f]chromen-9-yl]propyl acetate
CID 102284361
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylpropanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
CID 163027970
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 163039467
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 162846722
11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one
CID 163027119
5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394428
5-hydroxy-8-(2-hydroxypropan-2-yl)-4-prop-2-enyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 131836330
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
CID 162897676
6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394427
8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one
CID 44546197
[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
CID 637876

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one?
The IUPAC name of (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one (CID 162848172) is (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one.
What is the SMILES notation for (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one?
The canonical SMILES for (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one is CC[C@H](O)c1cc(=O)oc2c(C(=O)C(C)C)c(O)c3c(c12)O[C@H](C(C)(C)O)C3.
What is the InChIKey of (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one?
The InChIKey is ALFZPGQZISPNOG-STQMWFEESA-N. The full InChI is InChI=1S/C21H26O7/c1-6-12(22)10-8-14(23)28-20-15(10)19-11(7-13(27-19)21(4,5)26)18(25)16(20)17(24)9(2)3/h8-9,12-13,22,25-26H,6-7H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one?
(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one has a molecular weight of 390.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one is sourced from PubChem (CID 162848172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).