(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol

C22H28O3 — CID 162393497

IUPAC(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol
SMILESC=CC[C@@H](O)CCC[C@H](OCc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C22H28O3/c1-3-8-20(23)11-7-12-22(19-9-5-4-6-10-19)25-17-18-13-15-21(24-2)16-14-18/h3-6,9-10,13-16,20,22-23H,1,7-8,11-12,17H2,2H3/t20-,22+/m1/s1
InChIKeyVXNBURQGAQBBIQ-IRLDBZIGSA-N
MW340.46 g/mol
LogP5.06
Rot. Bonds11

About (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol

(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol (PubChem CID 162393497) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol.

Molecular Properties

Compound Name(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol
PubChem CID162393497
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol
SMILESC=CC[C@@H](O)CCC[C@H](OCc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C22H28O3/c1-3-8-20(23)11-7-12-22(19-9-5-4-6-10-19)25-17-18-13-15-21(24-2)16-14-18/h3-6,9-10,13-16,20,22-23H,1,7-8,11-12,17H2,2H3/t20-,22+/m1/s1
InChIKeyVXNBURQGAQBBIQ-IRLDBZIGSA-N
XLogP5.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
1-(4-methoxyphenyl)hex-5-en-3-ol
CID 73210923
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860
(3S,4R)-4-[(4-methoxyphenyl)methoxy]-3-methyl-4-phenylbutan-2-ol
CID 134864557
1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene
CID 100950686
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
9-phenoxynon-1-en-4-ol
CID 86063840
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
3-[(4-butan-2-ylphenyl)methoxy]-N-methyl-3-phenylpropan-1-amine
CID 145395900
(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 118194675

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol?
The IUPAC name of (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol (CID 162393497) is (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol.
What is the SMILES notation for (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol?
The canonical SMILES for (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol is C=CC[C@@H](O)CCC[C@H](OCc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol?
The InChIKey is VXNBURQGAQBBIQ-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H28O3/c1-3-8-20(23)11-7-12-22(19-9-5-4-6-10-19)25-17-18-13-15-21(24-2)16-14-18/h3-6,9-10,13-16,20,22-23H,1,7-8,11-12,17H2,2H3/t20-,22+/m1/s1.
What are the key properties of (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol?
(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol has a molecular weight of 340.46 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol is sourced from PubChem (CID 162393497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).