[(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol

C23H28O6 — CID 56647530

IUPAC[(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol
SMILESCOc1ccc(CO[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)[C@]2(C)O[C@H]2CO)cc1
InChIInChI=1S/C23H28O6/c1-23(20(14-24)29-23)21(27-15-16-8-10-18(25-2)11-9-16)19-12-13-26-22(28-19)17-6-4-3-5-7-17/h3-11,19-22,24H,12-15H2,1-2H3/t19-,20-,21-,22-,23+/m0/s1
InChIKeyCIMGQWBINHAAIT-XZCBWCRCSA-N
MW400.47 g/mol
LogP3.23
Rot. Bonds8

About [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol

[(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol (PubChem CID 56647530) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol
PubChem CID56647530
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol
SMILESCOc1ccc(CO[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)[C@]2(C)O[C@H]2CO)cc1
InChIInChI=1S/C23H28O6/c1-23(20(14-24)29-23)21(27-15-16-8-10-18(25-2)11-9-16)19-12-13-26-22(28-19)17-6-4-3-5-7-17/h3-11,19-22,24H,12-15H2,1-2H3/t19-,20-,21-,22-,23+/m0/s1
InChIKeyCIMGQWBINHAAIT-XZCBWCRCSA-N
XLogP3.23
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3R)-5-(benzenesulfonyl)-1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-5-methyloxolan-2-yl]-3-methylpentane-1,3-diol
CID 56647722
(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol
CID 11015987
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
CID 11736231
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(2R,3R,4S)-4-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-methyl-3-tri(propan-2-yl)silyloxypentan-1-ol
CID 11317286
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
CID 11031862
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol (CID 56647530) is [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol is COc1ccc(CO[C@@H]([C@@H]2CCO[C@H](c3ccccc3)O2)[C@]2(C)O[C@H]2CO)cc1.
What is the InChIKey of [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol?
The InChIKey is CIMGQWBINHAAIT-XZCBWCRCSA-N. The full InChI is InChI=1S/C23H28O6/c1-23(20(14-24)29-23)21(27-15-16-8-10-18(25-2)11-9-16)19-12-13-26-22(28-19)17-6-4-3-5-7-17/h3-11,19-22,24H,12-15H2,1-2H3/t19-,20-,21-,22-,23+/m0/s1.
What are the key properties of [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol?
[(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol has a molecular weight of 400.47 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(S)-(4-methoxyphenyl)methoxy-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methyl]-3-methyloxiran-2-yl]methanol is sourced from PubChem (CID 56647530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).