(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol

C19H30O5 — CID 10860702

IUPAC(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol
SMILESCOc1ccc(COC/C=C(\C)[C@H](OC)[C@@H](C)[C@@H](O)CCO)cc1
InChIInChI=1S/C19H30O5/c1-14(19(23-4)15(2)18(21)9-11-20)10-12-24-13-16-5-7-17(22-3)8-6-16/h5-8,10,15,18-21H,9,11-13H2,1-4H3/b14-10+/t15-,18-,19-/m0/s1
InChIKeyBRWUZPXFDLTJSW-OBJSAPPHSA-N
MW338.44 g/mol
LogP2.55
Rot. Bonds11

About (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol

(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol (PubChem CID 10860702) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol.

Molecular Properties

Compound Name(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol
PubChem CID10860702
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol
SMILESCOc1ccc(COC/C=C(\C)[C@H](OC)[C@@H](C)[C@@H](O)CCO)cc1
InChIInChI=1S/C19H30O5/c1-14(19(23-4)15(2)18(21)9-11-20)10-12-24-13-16-5-7-17(22-3)8-6-16/h5-8,10,15,18-21H,9,11-13H2,1-4H3/b14-10+/t15-,18-,19-/m0/s1
InChIKeyBRWUZPXFDLTJSW-OBJSAPPHSA-N
XLogP2.55
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol with MolForge

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Related Compounds

(2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol
CID 102461439
(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one
CID 11123815
(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
CID 145494424
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
(2E,4S,6S,7R,8R,9E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethylundeca-2,9-dienal
CID 11061225
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
CID 102467318
(3R,4S)-6-[(4-methoxyphenyl)methoxy]-2,3,4-trimethylhexane-1,5-diol
CID 90293150
[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
CID 66937908
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
CID 69233656
(3S,5R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-1-ol
CID 11219333

Frequently Asked Questions

What is the IUPAC name of (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol?
The IUPAC name of (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol (CID 10860702) is (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol.
What is the SMILES notation for (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol?
The canonical SMILES for (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol is COc1ccc(COC/C=C(\C)[C@H](OC)[C@@H](C)[C@@H](O)CCO)cc1.
What is the InChIKey of (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol?
The InChIKey is BRWUZPXFDLTJSW-OBJSAPPHSA-N. The full InChI is InChI=1S/C19H30O5/c1-14(19(23-4)15(2)18(21)9-11-20)10-12-24-13-16-5-7-17(22-3)8-6-16/h5-8,10,15,18-21H,9,11-13H2,1-4H3/b14-10+/t15-,18-,19-/m0/s1.
What are the key properties of (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol?
(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol has a molecular weight of 338.44 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol is sourced from PubChem (CID 10860702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).