7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one

C19H24O9 — CID 101277299

IUPAC7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(O)c2c(c1C/C=C(/C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)COC2=O
InChIInChI=1S/C19H24O9/c1-9(6-27-19-17(23)16(22)13(21)8-28-19)3-4-10-11-7-26-18(24)15(11)12(20)5-14(10)25-2/h3,5,13,16-17,19-23H,4,6-8H2,1-2H3/b9-3-/t13-,16+,17-,19-/m1/s1
InChIKeyCNPFAHSTHWYNNB-UBJMBKTMSA-N
MW396.39 g/mol
LogP0.02
Rot. Bonds6

About 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one

7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one (PubChem CID 101277299) has the molecular formula C19H24O9 and a molecular weight of 396.39 g/mol. Its IUPAC name is 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one
PubChem CID101277299
Molecular FormulaC19H24O9
Molecular Weight396.39 g/mol
Exact Mass396.14
IUPAC Name7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one
SMILESCOc1cc(O)c2c(c1C/C=C(/C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)COC2=O
InChIInChI=1S/C19H24O9/c1-9(6-27-19-17(23)16(22)13(21)8-28-19)3-4-10-11-7-26-18(24)15(11)12(20)5-14(10)25-2/h3,5,13,16-17,19-23H,4,6-8H2,1-2H3/b9-3-/t13-,16+,17-,19-/m1/s1
InChIKeyCNPFAHSTHWYNNB-UBJMBKTMSA-N
XLogP0.02
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one?
The IUPAC name of 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one (CID 101277299) is 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one is COc1cc(O)c2c(c1C/C=C(/C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)COC2=O.
What is the InChIKey of 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one?
The InChIKey is CNPFAHSTHWYNNB-UBJMBKTMSA-N. The full InChI is InChI=1S/C19H24O9/c1-9(6-27-19-17(23)16(22)13(21)8-28-19)3-4-10-11-7-26-18(24)15(11)12(20)5-14(10)25-2/h3,5,13,16-17,19-23H,4,6-8H2,1-2H3/b9-3-/t13-,16+,17-,19-/m1/s1.
What are the key properties of 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one?
7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one has a molecular weight of 396.39 g/mol, XLogP of 0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methoxy-4-[(Z)-3-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybut-2-enyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 101277299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).