1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene

C23H28O3S — CID 10762612

IUPAC1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene
SMILESC=C/C(=C/CCCCOCc1ccc(OC)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H28O3S/c1-4-22(27(24)23-15-9-19(2)10-16-23)8-6-5-7-17-26-18-20-11-13-21(25-3)14-12-20/h4,8-16H,1,5-7,17-18H2,2-3H3/b22-8-/t27-/m1/s1
InChIKeyYMXUTKGAWCQLHM-WFIGCRFGSA-N
MW384.54 g/mol
LogP5.57
Rot. Bonds11

About 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene

1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene (PubChem CID 10762612) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene
PubChem CID10762612
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene
SMILESC=C/C(=C/CCCCOCc1ccc(OC)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C23H28O3S/c1-4-22(27(24)23-15-9-19(2)10-16-23)8-6-5-7-17-26-18-20-11-13-21(25-3)14-12-20/h4,8-16H,1,5-7,17-18H2,2-3H3/b22-8-/t27-/m1/s1
InChIKeyYMXUTKGAWCQLHM-WFIGCRFGSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-[(4-methoxyphenyl)methoxy]tetradecanal
CID 25186279
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
ethyl (2E,4E)-9-[(4-methoxyphenyl)methoxy]nona-2,4-dienoate
CID 72700869
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
5-[(4-methoxyphenyl)methoxy]pentanehydrazide
CID 63575038
(3R)-1-[(4-methoxyphenyl)methoxy]non-8-en-3-amine
CID 71480450
1-methoxy-4-[[(3E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]hepta-3,6-dienoxy]methyl]benzene
CID 101454626
1-(4-methoxyphenoxy)-6-[(4-methoxyphenyl)methoxy]hexan-2-ol
CID 10970441
1-[[(E,6R)-8-bromo-6-methylnon-7-enoxy]methyl]-4-methoxybenzene
CID 11279700
4-[(4-methoxyphenyl)methoxy]butoxy thiohypoiodite
CID 170713872
1-methyl-4-(octoxymethyl)benzene
CID 86156710

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene?
The IUPAC name of 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene (CID 10762612) is 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene.
What is the SMILES notation for 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene?
The canonical SMILES for 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene is C=C/C(=C/CCCCOCc1ccc(OC)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene?
The InChIKey is YMXUTKGAWCQLHM-WFIGCRFGSA-N. The full InChI is InChI=1S/C23H28O3S/c1-4-22(27(24)23-15-9-19(2)10-16-23)8-6-5-7-17-26-18-20-11-13-21(25-3)14-12-20/h4,8-16H,1,5-7,17-18H2,2-3H3/b22-8-/t27-/m1/s1.
What are the key properties of 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene?
1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene has a molecular weight of 384.54 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(3Z)-8-[(4-methoxyphenyl)methoxy]octa-1,3-dien-3-yl]sulfinyl]-4-methylbenzene is sourced from PubChem (CID 10762612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).