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

C50H68O11 — CID 11320406

IUPAC[(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/COCc1ccc(OC)cc1
InChIInChI=1S/C50H68O11/c1-9-10-11-12-16-20-46(51)60-48-41(32-47(52)55-7)31-44(61-50(48,56-8)49(3,4)29-17-30-57-34-39-21-25-42(53-5)26-22-39)33-45(37(2)58-35-38-18-14-13-15-19-38)59-36-40-23-27-43(54-6)28-24-40/h13-15,17-19,21-29,32,37,44-45,48H,9-12,16,20,30-31,33-36H2,1-8H3/b29-17+,41-32+/t37-,44+,45-,48+,50-/m1/s1
InChIKeyDEPSRQCSGOUAKR-KPBJFFNMSA-N
MW845.08 g/mol
LogP9.89
Rot. Bonds26

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

[(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate (PubChem CID 11320406) has the molecular formula C50H68O11 and a molecular weight of 845.08 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate
PubChem CID11320406
Molecular FormulaC50H68O11
Molecular Weight845.08 g/mol
Exact Mass844.48
IUPAC Name[(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/COCc1ccc(OC)cc1
InChIInChI=1S/C50H68O11/c1-9-10-11-12-16-20-46(51)60-48-41(32-47(52)55-7)31-44(61-50(48,56-8)49(3,4)29-17-30-57-34-39-21-25-42(53-5)26-22-39)33-45(37(2)58-35-38-18-14-13-15-19-38)59-36-40-23-27-43(54-6)28-24-40/h13-15,17-19,21-29,32,37,44-45,48H,9-12,16,20,30-31,33-36H2,1-8H3/b29-17+,41-32+/t37-,44+,45-,48+,50-/m1/s1
InChIKeyDEPSRQCSGOUAKR-KPBJFFNMSA-N
XLogP9.89
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate (CID 11320406) is [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/COCc1ccc(OC)cc1.
What is the InChIKey of [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate?
The InChIKey is DEPSRQCSGOUAKR-KPBJFFNMSA-N. The full InChI is InChI=1S/C50H68O11/c1-9-10-11-12-16-20-46(51)60-48-41(32-47(52)55-7)31-44(61-50(48,56-8)49(3,4)29-17-30-57-34-39-21-25-42(53-5)26-22-39)33-45(37(2)58-35-38-18-14-13-15-19-38)59-36-40-23-27-43(54-6)28-24-40/h13-15,17-19,21-29,32,37,44-45,48H,9-12,16,20,30-31,33-36H2,1-8H3/b29-17+,41-32+/t37-,44+,45-,48+,50-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate?
[(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate has a molecular weight of 845.08 g/mol, XLogP of 9.89, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-5-[(4-methoxyphenyl)methoxy]-2-methylpent-3-en-2-yl]-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]oxan-3-yl] octanoate is sourced from PubChem (CID 11320406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).