(2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol

C39H52O9 — CID 11433806

IUPAC(2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol
SMILESCOc1ccc(COC/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCc3ccccc3)C[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C39H52O9/c1-28(46-26-29-11-8-7-9-12-29)36(47-27-31-15-19-33(43-5)20-16-31)24-34-23-35(40)37(41)39(44-6,48-34)38(2,3)21-10-22-45-25-30-13-17-32(42-4)18-14-30/h7-21,28,34-37,40-41H,22-27H2,1-6H3/b21-10+/t28-,34+,35+,36-,37+,39-/m1/s1
InChIKeyXHOFVWSCZBFZLO-JKLMMINKSA-N
MW664.84 g/mol
LogP6.24
Rot. Bonds18

About (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol

(2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol (PubChem CID 11433806) has the molecular formula C39H52O9 and a molecular weight of 664.84 g/mol. Its IUPAC name is (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol
PubChem CID11433806
Molecular FormulaC39H52O9
Molecular Weight664.84 g/mol
Exact Mass664.36
IUPAC Name(2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol
SMILESCOc1ccc(COC/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCc3ccccc3)C[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C39H52O9/c1-28(46-26-29-11-8-7-9-12-29)36(47-27-31-15-19-33(43-5)20-16-31)24-34-23-35(40)37(41)39(44-6,48-34)38(2,3)21-10-22-45-25-30-13-17-32(42-4)18-14-30/h7-21,28,34-37,40-41H,22-27H2,1-6H3/b21-10+/t28-,34+,35+,36-,37+,39-/m1/s1
InChIKeyXHOFVWSCZBFZLO-JKLMMINKSA-N
XLogP6.24
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.84
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol?
The IUPAC name of (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol (CID 11433806) is (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol?
The canonical SMILES for (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol is COc1ccc(COC/C=C/C(C)(C)[C@]2(OC)O[C@H](C[C@@H](OCc3ccc(OC)cc3)[C@@H](C)OCc3ccccc3)C[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol?
The InChIKey is XHOFVWSCZBFZLO-JKLMMINKSA-N. The full InChI is InChI=1S/C39H52O9/c1-28(46-26-29-11-8-7-9-12-29)36(47-27-31-15-19-33(43-5)20-16-31)24-34-23-35(40)37(41)39(44-6,48-34)38(2,3)21-10-22-45-25-30-13-17-32(42-4)18-14-30/h7-21,28,34-37,40-41H,22-27H2,1-6H3/b21-10+/t28-,34+,35+,36-,37+,39-/m1/s1.
What are the key properties of (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol?
(2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol has a molecular weight of 664.84 g/mol, XLogP of 6.24, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxane-3,4-diol is sourced from PubChem (CID 11433806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).