[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate

C19H26O10 — CID 163038754

IUPAC[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC[C@@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O10/c1-26-13-5-2-11(3-6-13)4-7-15(22)27-9-12(21)10-28-19-18(25)17(24)16(23)14(8-20)29-19/h2-7,12,14,16-21,23-25H,8-10H2,1H3/t12-,14-,16-,17+,18-,19-/m1/s1
InChIKeyLENQPFHDGQUMMQ-KSQBTIHGSA-N
MW414.41 g/mol
LogP-1.57
Rot. Bonds9

About [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate

[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 163038754) has the molecular formula C19H26O10 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID163038754
Molecular FormulaC19H26O10
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC[C@@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H26O10/c1-26-13-5-2-11(3-6-13)4-7-15(22)27-9-12(21)10-28-19-18(25)17(24)16(23)14(8-20)29-19/h2-7,12,14,16-21,23-25H,8-10H2,1H3/t12-,14-,16-,17+,18-,19-/m1/s1
InChIKeyLENQPFHDGQUMMQ-KSQBTIHGSA-N
XLogP-1.57
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate
CID 11259654
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 77395583
[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 163066711
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 23304635
[(2R)-3-acetyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163188589
[3-acetyloxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5387775
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(1S,4aR,5S,6R,7S,7aS)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 162977835
[3-hydroxy-2-methylidene-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58669404
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
[(1R,2R,4R,5R,6S,10R)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 170924325
[(2S,3S,4R,5R,6S)-2-[(2S)-2,3-dihydroxypropoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163016085

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate (CID 163038754) is [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC[C@@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is LENQPFHDGQUMMQ-KSQBTIHGSA-N. The full InChI is InChI=1S/C19H26O10/c1-26-13-5-2-11(3-6-13)4-7-15(22)27-9-12(21)10-28-19-18(25)17(24)16(23)14(8-20)29-19/h2-7,12,14,16-21,23-25H,8-10H2,1H3/t12-,14-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate?
[(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 414.41 g/mol, XLogP of -1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163038754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).