[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate

C30H38O15 — CID 23757182

IUPAC[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O
InChIInChI=1S/C30H38O15/c1-13-19(34)25(42-17(33)8-7-14-5-3-2-4-6-14)23(38)29(40-13)43-24-15-9-10-39-27(18(15)30(12-32)26(24)45-30)44-28-22(37)21(36)20(35)16(11-31)41-28/h2-10,13,15-16,18-29,31-32,34-38H,11-12H2,1H3/b8-7+/t13-,15+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1
InChIKeyVKPCNUJDGKJSIE-HUSRUCGJSA-N
MW638.62 g/mol
LogP-2.47
Rot. Bonds9

About [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate

[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 23757182) has the molecular formula C30H38O15 and a molecular weight of 638.62 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID23757182
Molecular FormulaC30H38O15
Molecular Weight638.62 g/mol
Exact Mass638.22
IUPAC Name[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O
InChIInChI=1S/C30H38O15/c1-13-19(34)25(42-17(33)8-7-14-5-3-2-4-6-14)23(38)29(40-13)43-24-15-9-10-39-27(18(15)30(12-32)26(24)45-30)44-28-22(37)21(36)20(35)16(11-31)41-28/h2-10,13,15-16,18-29,31-32,34-38H,11-12H2,1H3/b8-7+/t13-,15+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1
InChIKeyVKPCNUJDGKJSIE-HUSRUCGJSA-N
XLogP-2.47
TPSA226.59 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 5-2.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

Harpagoside
CID 5281542
Specioside
CID 11948661
Globularin
CID 21603201
Saccatoside
CID 15736668
Pulverulentoside I
CID 23843975
Scutellarioside II
CID 6443034
Veronicoside
CID 13848081
Verbascoside A
CID 15736674
Scrorodioside
CID 23757227
Scrovalentinoside
CID 23900079
Verbaspinoside
CID 23928137
Scropolioside B
CID 45360375

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate (CID 23757182) is [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate is C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is VKPCNUJDGKJSIE-HUSRUCGJSA-N. The full InChI is InChI=1S/C30H38O15/c1-13-19(34)25(42-17(33)8-7-14-5-3-2-4-6-14)23(38)29(40-13)43-24-15-9-10-39-27(18(15)30(12-32)26(24)45-30)44-28-22(37)21(36)20(35)16(11-31)41-28/h2-10,13,15-16,18-29,31-32,34-38H,11-12H2,1H3/b8-7+/t13-,15+,16+,18+,19-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29-,30+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate?
[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 638.62 g/mol, XLogP of -2.47, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 23757182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).