[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C29H34O16 — CID 154804568

IUPAC[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C29H34O16/c1-10(31)16-21(36)17(28-26(41)24(39)19(34)13(8-30)44-28)23(38)18(22(16)37)29-27(42)25(40)20(35)14(45-29)9-43-15(33)7-4-11-2-5-12(32)6-3-11/h2-7,13-14,19-20,24-30,32,34-42H,8-9H2,1H3/b7-4+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyMSLSWPAAVDZZIW-GGFGXKLCSA-N
MW638.58 g/mol
LogP-1.99
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 154804568) has the molecular formula C29H34O16 and a molecular weight of 638.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID154804568
Molecular FormulaC29H34O16
Molecular Weight638.58 g/mol
Exact Mass638.18
IUPAC Name[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESCC(=O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C29H34O16/c1-10(31)16-21(36)17(28-26(41)24(39)19(34)13(8-30)44-28)23(38)18(22(16)37)29-27(42)25(40)20(35)14(45-29)9-43-15(33)7-4-11-2-5-12(32)6-3-11/h2-7,13-14,19-20,24-30,32,34-42H,8-9H2,1H3/b7-4+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1
InChIKeyMSLSWPAAVDZZIW-GGFGXKLCSA-N
XLogP-1.99
TPSA284.36 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 5-1.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163039223
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-[3-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162972665
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 91339547
[(3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71728410
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 56776273

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 154804568) is [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)c1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is MSLSWPAAVDZZIW-GGFGXKLCSA-N. The full InChI is InChI=1S/C29H34O16/c1-10(31)16-21(36)17(28-26(41)24(39)19(34)13(8-30)44-28)23(38)18(22(16)37)29-27(42)25(40)20(35)14(45-29)9-43-15(33)7-4-11-2-5-12(32)6-3-11/h2-7,13-14,19-20,24-30,32,34-42H,8-9H2,1H3/b7-4+/t13-,14-,19-,20-,24+,25+,26-,27-,28+,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 638.58 g/mol, XLogP of -1.99, 8 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[3-acetyl-2,4,6-trihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 154804568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).