(E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol

C25H42O5 — CID 11281645

IUPAC(E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@@H](O)[C@H](CC)COCc1ccc(OC)cc1
InChIInChI=1S/C25H42O5/c1-7-9-10-18(3)25(29-6)19(4)23(26)15-24(27)21(8-2)17-30-16-20-11-13-22(28-5)14-12-20/h7,9,11-14,18-19,21,23-27H,8,10,15-17H2,1-6H3/b9-7+/t18-,19-,21+,23+,24+,25+/m0/s1
InChIKeyQGKHYRJGRSASJE-UZYWJXAFSA-N
MW422.61 g/mol
LogP4.60
Rot. Bonds15

About (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol

(E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol (PubChem CID 11281645) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol.

Molecular Properties

Compound Name(E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol
PubChem CID11281645
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@@H](O)[C@H](CC)COCc1ccc(OC)cc1
InChIInChI=1S/C25H42O5/c1-7-9-10-18(3)25(29-6)19(4)23(26)15-24(27)21(8-2)17-30-16-20-11-13-22(28-5)14-12-20/h7,9,11-14,18-19,21,23-27H,8,10,15-17H2,1-6H3/b9-7+/t18-,19-,21+,23+,24+,25+/m0/s1
InChIKeyQGKHYRJGRSASJE-UZYWJXAFSA-N
XLogP4.60
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol with MolForge

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Related Compounds

(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
CID 90293150
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
CID 56651391
(5R)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-yn-3-ol
CID 46896141
(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
CID 11747474
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
[(2R,3R,4R,5R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-yl] propanoate
CID 71726345
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one
CID 101412601

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol?
The IUPAC name of (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol (CID 11281645) is (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol.
What is the SMILES notation for (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol?
The canonical SMILES for (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@@H](O)[C@H](CC)COCc1ccc(OC)cc1.
What is the InChIKey of (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol?
The InChIKey is QGKHYRJGRSASJE-UZYWJXAFSA-N. The full InChI is InChI=1S/C25H42O5/c1-7-9-10-18(3)25(29-6)19(4)23(26)15-24(27)21(8-2)17-30-16-20-11-13-22(28-5)14-12-20/h7,9,11-14,18-19,21,23-27H,8,10,15-17H2,1-6H3/b9-7+/t18-,19-,21+,23+,24+,25+/m0/s1.
What are the key properties of (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol?
(E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol has a molecular weight of 422.61 g/mol, XLogP of 4.60, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol is sourced from PubChem (CID 11281645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).