(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol

C26H36O5 — CID 10982856

IUPAC(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol
SMILESCOc1ccc(CO[C@@H](CCOCc2ccccc2)C[C@H](OC)[C@@H](C)/C=C/CO)cc1
InChIInChI=1S/C26H36O5/c1-21(8-7-16-27)26(29-3)18-25(15-17-30-19-22-9-5-4-6-10-22)31-20-23-11-13-24(28-2)14-12-23/h4-14,21,25-27H,15-20H2,1-3H3/b8-7+/t21-,25-,26-/m0/s1
InChIKeyYQSCGUDEOZWRGW-YMNBIVSOSA-N
MW428.57 g/mol
LogP4.78
Rot. Bonds15

About (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol

(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol (PubChem CID 10982856) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol.

Molecular Properties

Compound Name(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol
PubChem CID10982856
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol
SMILESCOc1ccc(CO[C@@H](CCOCc2ccccc2)C[C@H](OC)[C@@H](C)/C=C/CO)cc1
InChIInChI=1S/C26H36O5/c1-21(8-7-16-27)26(29-3)18-25(15-17-30-19-22-9-5-4-6-10-22)31-20-23-11-13-24(28-2)14-12-23/h4-14,21,25-27H,15-20H2,1-3H3/b8-7+/t21-,25-,26-/m0/s1
InChIKeyYQSCGUDEOZWRGW-YMNBIVSOSA-N
XLogP4.78
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
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(E,4R)-4-phenylmethoxypent-2-en-1-ol
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(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
6-[(2S,4S)-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11655773
(3R,4R,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethyl-10-phenylmethoxydec-1-en-4-ol
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CID 13182140
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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol?
The IUPAC name of (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol (CID 10982856) is (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol.
What is the SMILES notation for (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol?
The canonical SMILES for (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol is COc1ccc(CO[C@@H](CCOCc2ccccc2)C[C@H](OC)[C@@H](C)/C=C/CO)cc1.
What is the InChIKey of (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol?
The InChIKey is YQSCGUDEOZWRGW-YMNBIVSOSA-N. The full InChI is InChI=1S/C26H36O5/c1-21(8-7-16-27)26(29-3)18-25(15-17-30-19-22-9-5-4-6-10-22)31-20-23-11-13-24(28-2)14-12-23/h4-14,21,25-27H,15-20H2,1-3H3/b8-7+/t21-,25-,26-/m0/s1.
What are the key properties of (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol?
(E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol has a molecular weight of 428.57 g/mol, XLogP of 4.78, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S,7S)-5-methoxy-7-[(4-methoxyphenyl)methoxy]-4-methyl-9-phenylmethoxynon-2-en-1-ol is sourced from PubChem (CID 10982856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).