[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate

C26H34O8 — CID 69279595

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)c1ccccc1Cc1ccc(OC)cc1
InChIInChI=1S/C26H34O8/c1-3-4-5-10-22(28)34-25-26(31,24(30)23(29)21(16-27)33-25)20-9-7-6-8-18(20)15-17-11-13-19(32-2)14-12-17/h6-9,11-14,21,23-25,27,29-31H,3-5,10,15-16H2,1-2H3/t21-,23-,24+,25+,26-/m1/s1
InChIKeyYSIFNDROZMSVDW-BMLQBVLXSA-N
MW474.55 g/mol
LogP2.04
Rot. Bonds10

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate (PubChem CID 69279595) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate
PubChem CID69279595
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)c1ccccc1Cc1ccc(OC)cc1
InChIInChI=1S/C26H34O8/c1-3-4-5-10-22(28)34-25-26(31,24(30)23(29)21(16-27)33-25)20-9-7-6-8-18(20)15-17-11-13-19(32-2)14-12-17/h6-9,11-14,21,23-25,27,29-31H,3-5,10,15-16H2,1-2H3/t21-,23-,24+,25+,26-/m1/s1
InChIKeyYSIFNDROZMSVDW-BMLQBVLXSA-N
XLogP2.04
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate (CID 69279595) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate is CCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)c1ccccc1Cc1ccc(OC)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate?
The InChIKey is YSIFNDROZMSVDW-BMLQBVLXSA-N. The full InChI is InChI=1S/C26H34O8/c1-3-4-5-10-22(28)34-25-26(31,24(30)23(29)21(16-27)33-25)20-9-7-6-8-18(20)15-17-11-13-19(32-2)14-12-17/h6-9,11-14,21,23-25,27,29-31H,3-5,10,15-16H2,1-2H3/t21-,23-,24+,25+,26-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate has a molecular weight of 474.55 g/mol, XLogP of 2.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl] hexanoate is sourced from PubChem (CID 69279595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).