[(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate

C43H58O11 — CID 118870206

About [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate

[(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate (PubChem CID 118870206) has the molecular formula C43H58O11 and a molecular weight of 750.93 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
• PubChem CID: 118870206
• Molecular Formula: C43H58O11
• Molecular Weight: 750.93 g/mol
• Exact Mass: 750.40
• IUPAC Name: [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
• SMILES: CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCOCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/CO
• InChI: InChI=1S/C43H58O11/c1-8-9-10-11-15-19-39(45)53-41-35(27-40(46)48-6)26-37(54-43(41,49-7)42(3,4)24-16-25-44)28-38(51-30-34-20-22-36(47-5)23-21-34)32(2)52-31-50-29-33-17-13-12-14-18-33/h10-24,27,32,37-38,41,44H,8-9,25-26,28-31H2,1-7H3/b11-10+,19-15+,24-16+,35-27+/t32-,37+,38-,41+,43-/m1/s1
• InChIKey: BBNDHNYUEMKEII-IKFURUBJSA-N
• XLogP: 7.18
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.93
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate?

The IUPAC name of [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate (CID 118870206) is [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate.

What is the SMILES notation for [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate?

The canonical SMILES for [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate is CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](OCc2ccc(OC)cc2)[C@@H](C)OCOCc2ccccc2)O[C@@]1(OC)C(C)(C)/C=C/CO.

What is the InChIKey of [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate?

The InChIKey is BBNDHNYUEMKEII-IKFURUBJSA-N. The full InChI is InChI=1S/C43H58O11/c1-8-9-10-11-15-19-39(45)53-41-35(27-40(46)48-6)26-37(54-43(41,49-7)42(3,4)24-16-25-44)28-38(51-30-34-20-22-36(47-5)23-21-34)32(2)52-31-50-29-33-17-13-12-14-18-33/h10-24,27,32,37-38,41,44H,8-9,25-26,28-31H2,1-7H3/b11-10+,19-15+,24-16+,35-27+/t32-,37+,38-,41+,43-/m1/s1.

What are the key properties of [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate?

[(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate has a molecular weight of 750.93 g/mol, XLogP of 7.18, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S)-2-[(E)-5-hydroxy-2-methylpent-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 118870206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).