methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate

C13H16O6 — CID 165345559

IUPACmethyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O
InChIInChI=1S/C13H16O6/c1-17-12(16)10(15)11-9(14)7-18-13(19-11)8-5-3-2-4-6-8/h2-6,9-11,13-15H,7H2,1H3/t9-,10+,11-,13?/m1/s1
InChIKeyPAYGMRKNZWTSLF-YIVACMHISA-N
MW268.26 g/mol
LogP-0.00
Rot. Bonds3

About methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate

methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate (PubChem CID 165345559) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
PubChem CID165345559
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namemethyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O
InChIInChI=1S/C13H16O6/c1-17-12(16)10(15)11-9(14)7-18-13(19-11)8-5-3-2-4-6-8/h2-6,9-11,13-15H,7H2,1H3/t9-,10+,11-,13?/m1/s1
InChIKeyPAYGMRKNZWTSLF-YIVACMHISA-N
XLogP-0.00
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
ethyl (2S)-2-[(4R,4aR,8aS)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxyacetate
CID 12881837
1-(5-methoxy-2-phenyl-1,3-dioxan-4-yl)-2-(methylamino)ethane-1,2-diol
CID 155589485
tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate
CID 134560241
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
tert-butyl N-[4-[bis[(2S,3R)-2,3-dihydroxy-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]cyclohexyl]carbamate
CID 142755301
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
[(2S)-2-hydroxy-2-[(4R,5R)-5-(methoxymethoxy)-2-phenyl-1,3-dioxan-4-yl]ethyl] 3-oxooctanoate
CID 11729561
3-(4-aminopiperidin-1-yl)-1-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propane-1,2-diol
CID 139581033

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate (CID 165345559) is methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate is COC(=O)[C@@H](O)[C@@H]1OC(c2ccccc2)OC[C@H]1O.
What is the InChIKey of methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate?
The InChIKey is PAYGMRKNZWTSLF-YIVACMHISA-N. The full InChI is InChI=1S/C13H16O6/c1-17-12(16)10(15)11-9(14)7-18-13(19-11)8-5-3-2-4-6-8/h2-6,9-11,13-15H,7H2,1H3/t9-,10+,11-,13?/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate?
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate has a molecular weight of 268.26 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 165345559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).