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

C46H54O10 — CID 70824207

IUPAC[(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate
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](OC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C46H54O10/c1-33(53-31-34-14-9-7-10-15-34)41(54-32-36-20-24-39(50-5)25-21-36)28-40-29-42(55-44(48)37-16-11-8-12-17-37)43(47)46(51-6,56-40)45(2,3)26-13-27-52-30-35-18-22-38(49-4)23-19-35/h7-26,33,40-42H,27-32H2,1-6H3/b26-13+/t33-,40-,41-,42+,46-/m1/s1
InChIKeyJRJOTLVAQBSZBA-PXJILCCISA-N
MW766.93 g/mol
LogP8.31
Rot. Bonds20

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

[(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate (PubChem CID 70824207) has the molecular formula C46H54O10 and a molecular weight of 766.93 g/mol. Its IUPAC name is [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate
PubChem CID70824207
Molecular FormulaC46H54O10
Molecular Weight766.93 g/mol
Exact Mass766.37
IUPAC Name[(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate
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](OC(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C46H54O10/c1-33(53-31-34-14-9-7-10-15-34)41(54-32-36-20-24-39(50-5)25-21-36)28-40-29-42(55-44(48)37-16-11-8-12-17-37)43(47)46(51-6,56-40)45(2,3)26-13-27-52-30-35-18-22-38(49-4)23-19-35/h7-26,33,40-42H,27-32H2,1-6H3/b26-13+/t33-,40-,41-,42+,46-/m1/s1
InChIKeyJRJOTLVAQBSZBA-PXJILCCISA-N
XLogP8.31
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.93
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate?
The IUPAC name of [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate (CID 70824207) is [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate.
What is the SMILES notation for [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate?
The canonical SMILES for [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate 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](OC(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate?
The InChIKey is JRJOTLVAQBSZBA-PXJILCCISA-N. The full InChI is InChI=1S/C46H54O10/c1-33(53-31-34-14-9-7-10-15-34)41(54-32-36-20-24-39(50-5)25-21-36)28-40-29-42(55-44(48)37-16-11-8-12-17-37)43(47)46(51-6,56-40)45(2,3)26-13-27-52-30-35-18-22-38(49-4)23-19-35/h7-26,33,40-42H,27-32H2,1-6H3/b26-13+/t33-,40-,41-,42+,46-/m1/s1.
What are the key properties of [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate?
[(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate has a molecular weight of 766.93 g/mol, XLogP of 8.31, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R)-2-methoxy-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-3-oxooxan-4-yl] benzoate is sourced from PubChem (CID 70824207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).