(4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one

C35H50O7 — CID 24879792

IUPAC(4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
SMILESCOc1ccc(CO[C@@H](C/C=C(\C)[C@H](O)[C@@H](C)[C@@H]2CC[C@H](C)[C@H](OCc3ccc(OC)cc3)CC(=O)O2)C(C)C)cc1
InChIInChI=1S/C35H50O7/c1-23(2)31(40-21-27-10-14-29(38-6)15-11-27)18-9-25(4)35(37)26(5)32-19-8-24(3)33(20-34(36)42-32)41-22-28-12-16-30(39-7)17-13-28/h9-17,23-24,26,31-33,35,37H,8,18-22H2,1-7H3/b25-9+/t24-,26-,31-,32-,33+,35-/m0/s1
InChIKeyZXERALHDGUAFRJ-UOXLZIGSSA-N
MW582.78 g/mol
LogP6.90
Rot. Bonds14

About (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one

(4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one (PubChem CID 24879792) has the molecular formula C35H50O7 and a molecular weight of 582.78 g/mol. Its IUPAC name is (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one.

Molecular Properties

Compound Name(4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
PubChem CID24879792
Molecular FormulaC35H50O7
Molecular Weight582.78 g/mol
Exact Mass582.36
IUPAC Name(4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
SMILESCOc1ccc(CO[C@@H](C/C=C(\C)[C@H](O)[C@@H](C)[C@@H]2CC[C@H](C)[C@H](OCc3ccc(OC)cc3)CC(=O)O2)C(C)C)cc1
InChIInChI=1S/C35H50O7/c1-23(2)31(40-21-27-10-14-29(38-6)15-11-27)18-9-25(4)35(37)26(5)32-19-8-24(3)33(20-34(36)42-32)41-22-28-12-16-30(39-7)17-13-28/h9-17,23-24,26,31-33,35,37H,8,18-22H2,1-7H3/b25-9+/t24-,26-,31-,32-,33+,35-/m0/s1
InChIKeyZXERALHDGUAFRJ-UOXLZIGSSA-N
XLogP6.90
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one?
The IUPAC name of (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one (CID 24879792) is (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one.
What is the SMILES notation for (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one?
The canonical SMILES for (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one is COc1ccc(CO[C@@H](C/C=C(\C)[C@H](O)[C@@H](C)[C@@H]2CC[C@H](C)[C@H](OCc3ccc(OC)cc3)CC(=O)O2)C(C)C)cc1.
What is the InChIKey of (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one?
The InChIKey is ZXERALHDGUAFRJ-UOXLZIGSSA-N. The full InChI is InChI=1S/C35H50O7/c1-23(2)31(40-21-27-10-14-29(38-6)15-11-27)18-9-25(4)35(37)26(5)32-19-8-24(3)33(20-34(36)42-32)41-22-28-12-16-30(39-7)17-13-28/h9-17,23-24,26,31-33,35,37H,8,18-22H2,1-7H3/b25-9+/t24-,26-,31-,32-,33+,35-/m0/s1.
What are the key properties of (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one?
(4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one has a molecular weight of 582.78 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one is sourced from PubChem (CID 24879792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).