(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol

C21H26O5 — CID 11268344

IUPAC(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
SMILESCOc1ccc(COCCC[C@@H]2OC(c3ccccc3)OC[C@@H]2O)cc1
InChIInChI=1S/C21H26O5/c1-23-18-11-9-16(10-12-18)14-24-13-5-8-20-19(22)15-25-21(26-20)17-6-3-2-4-7-17/h2-4,6-7,9-12,19-22H,5,8,13-15H2,1H3/t19-,20-,21?/m0/s1
InChIKeyWGWQURHDAFMKTJ-AHTKWCMKSA-N
MW358.43 g/mol
LogP3.47
Rot. Bonds8

About (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol

(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol (PubChem CID 11268344) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
PubChem CID11268344
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
SMILESCOc1ccc(COCCC[C@@H]2OC(c3ccccc3)OC[C@@H]2O)cc1
InChIInChI=1S/C21H26O5/c1-23-18-11-9-16(10-12-18)14-24-13-5-8-20-19(22)15-25-21(26-20)17-6-3-2-4-7-17/h2-4,6-7,9-12,19-22H,5,8,13-15H2,1H3/t19-,20-,21?/m0/s1
InChIKeyWGWQURHDAFMKTJ-AHTKWCMKSA-N
XLogP3.47
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(4R,5R)-2-(4-methoxyphenyl)-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxan-5-ol
CID 73054112
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
(4S)-4-(naphthalen-2-ylmethoxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 71170081
(4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxy-4-[2-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-1,3-dioxane
CID 73054113
(4S,5R)-2-phenyl-4-(2-trityloxyethyl)-1,3-dioxan-5-ol
CID 16754653
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146
(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 24814328
2-phenyl-3-(3-phenylmethoxypropyl)oxirane
CID 13389573
(2S,3R)-2-(chloromethyl)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxirane
CID 53495401
(4aR,6R,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 68732319

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol (CID 11268344) is (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol is COc1ccc(COCCC[C@@H]2OC(c3ccccc3)OC[C@@H]2O)cc1.
What is the InChIKey of (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is WGWQURHDAFMKTJ-AHTKWCMKSA-N. The full InChI is InChI=1S/C21H26O5/c1-23-18-11-9-16(10-12-18)14-24-13-5-8-20-19(22)15-25-21(26-20)17-6-3-2-4-7-17/h2-4,6-7,9-12,19-22H,5,8,13-15H2,1H3/t19-,20-,21?/m0/s1.
What are the key properties of (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol?
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 358.43 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 11268344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).