(2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one

C20H22O5 — CID 162932416

IUPAC(2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one
SMILESC=C[C@@]1(C)C[C@@](O)([C@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21
InChIInChI=1S/C20H22O5/c1-6-19(5)10-20(23,17(21)11(2)3)25-16-14-12(4)8-7-9-13(14)24-18(22)15(16)19/h6-9,17,21,23H,1-2,10H2,3-5H3/t17-,19+,20+/m1/s1
InChIKeyLJPDNHJFYBWMCF-HOJAQTOUSA-N
MW342.39 g/mol
LogP2.95
Rot. Bonds3

About (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one

(2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one (PubChem CID 162932416) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name(2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one
PubChem CID162932416
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one
SMILESC=C[C@@]1(C)C[C@@](O)([C@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21
InChIInChI=1S/C20H22O5/c1-6-19(5)10-20(23,17(21)11(2)3)25-16-14-12(4)8-7-9-13(14)24-18(22)15(16)19/h6-9,17,21,23H,1-2,10H2,3-5H3/t17-,19+,20+/m1/s1
InChIKeyLJPDNHJFYBWMCF-HOJAQTOUSA-N
XLogP2.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one (CID 162932416) is (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one is C=C[C@@]1(C)C[C@@](O)([C@H](O)C(=C)C)Oc2c1c(=O)oc1cccc(C)c21.
What is the InChIKey of (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one?
The InChIKey is LJPDNHJFYBWMCF-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H22O5/c1-6-19(5)10-20(23,17(21)11(2)3)25-16-14-12(4)8-7-9-13(14)24-18(22)15(16)19/h6-9,17,21,23H,1-2,10H2,3-5H3/t17-,19+,20+/m1/s1.
What are the key properties of (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one?
(2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one has a molecular weight of 342.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-ethenyl-2-hydroxy-2-[(1R)-1-hydroxy-2-methylprop-2-enyl]-4,10-dimethyl-3H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 162932416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).