(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol

C21H26O3 — CID 118194675

IUPAC(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
SMILESC=C[C@H](O)[C@@H](Cc1ccccc1)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C21H26O3/c1-4-21(22)20(14-17-8-6-5-7-9-17)16(2)24-15-18-10-12-19(23-3)13-11-18/h4-13,16,20-22H,1,14-15H2,2-3H3/t16-,20-,21-/m0/s1
InChIKeySFVZOBALDSKTFR-NDXORKPFSA-N
MW326.44 g/mol
LogP4.01
Rot. Bonds9

About (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol

(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol (PubChem CID 118194675) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol.

Molecular Properties

Compound Name(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
PubChem CID118194675
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
SMILESC=C[C@H](O)[C@@H](Cc1ccccc1)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C21H26O3/c1-4-21(22)20(14-17-8-6-5-7-9-17)16(2)24-15-18-10-12-19(23-3)13-11-18/h4-13,16,20-22H,1,14-15H2,2-3H3/t16-,20-,21-/m0/s1
InChIKeySFVZOBALDSKTFR-NDXORKPFSA-N
XLogP4.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.01
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,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 134243279
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750
methyl (Z)-4-[(2R,3S,4S)-3-benzyl-4-[(4-methoxyphenyl)methoxy]-1-phenylpentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 118644057
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(3R,4R,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethyl-10-phenylmethoxydec-1-en-4-ol
CID 101054913
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol?
The IUPAC name of (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol (CID 118194675) is (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol.
What is the SMILES notation for (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol?
The canonical SMILES for (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol is C=C[C@H](O)[C@@H](Cc1ccccc1)[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol?
The InChIKey is SFVZOBALDSKTFR-NDXORKPFSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-21(22)20(14-17-8-6-5-7-9-17)16(2)24-15-18-10-12-19(23-3)13-11-18/h4-13,16,20-22H,1,14-15H2,2-3H3/t16-,20-,21-/m0/s1.
What are the key properties of (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol?
(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol has a molecular weight of 326.44 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol is sourced from PubChem (CID 118194675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).