[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C26H32O11 — CID 162916859

IUPAC[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC[C@@H]2O[C@H](OCC=C3C[C@@H](C=C(C)C)OC3=O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C26H32O11/c1-14(2)10-17-12-16(25(32)36-17)8-9-34-26-24(31)23(30)22(29)20(37-26)13-35-21(28)7-5-15-4-6-19(33-3)18(27)11-15/h4-8,10-11,17,20,22-24,26-27,29-31H,9,12-13H2,1-3H3/t17-,20+,22+,23-,24+,26+/m1/s1
InChIKeyXGOSDZKCQUGBSX-QFDVUVMASA-N
MW520.53 g/mol
LogP0.99
Rot. Bonds9

About [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 162916859) has the molecular formula C26H32O11 and a molecular weight of 520.53 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID162916859
Molecular FormulaC26H32O11
Molecular Weight520.53 g/mol
Exact Mass520.19
IUPAC Name[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC[C@@H]2O[C@H](OCC=C3C[C@@H](C=C(C)C)OC3=O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C26H32O11/c1-14(2)10-17-12-16(25(32)36-17)8-9-34-26-24(31)23(30)22(29)20(37-26)13-35-21(28)7-5-15-4-6-19(33-3)18(27)11-15/h4-8,10-11,17,20,22-24,26-27,29-31H,9,12-13H2,1-3H3/t17-,20+,22+,23-,24+,26+/m1/s1
InChIKeyXGOSDZKCQUGBSX-QFDVUVMASA-N
XLogP0.99
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 162916859) is [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC[C@@H]2O[C@H](OCC=C3C[C@@H](C=C(C)C)OC3=O)[C@@H](O)[C@H](O)[C@H]2O)cc1O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is XGOSDZKCQUGBSX-QFDVUVMASA-N. The full InChI is InChI=1S/C26H32O11/c1-14(2)10-17-12-16(25(32)36-17)8-9-34-26-24(31)23(30)22(29)20(37-26)13-35-21(28)7-5-15-4-6-19(33-3)18(27)11-15/h4-8,10-11,17,20,22-24,26-27,29-31H,9,12-13H2,1-3H3/t17-,20+,22+,23-,24+,26+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 520.53 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162916859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).