methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

C15H18O6 — CID 166832012

IUPACmethyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C15H18O6/c1-18-14(17)11-7-10(16)13-12(20-11)8-19-15(21-13)9-5-3-2-4-6-9/h2-6,10-13,15-16H,7-8H2,1H3/t10-,11-,12-,13-,15+/m1/s1
InChIKeyNEHGZDPBPLIITM-HVNMYJMUSA-N
MW294.30 g/mol
LogP0.79
Rot. Bonds2

About methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 166832012) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
PubChem CID166832012
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C15H18O6/c1-18-14(17)11-7-10(16)13-12(20-11)8-19-15(21-13)9-5-3-2-4-6-9/h2-6,10-13,15-16H,7-8H2,1H3/t10-,11-,12-,13-,15+/m1/s1
InChIKeyNEHGZDPBPLIITM-HVNMYJMUSA-N
XLogP0.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate with MolForge

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Related Compounds

methyl (6R,8aR)-7-hydroxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 155573215
(4aR,6S,8S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 51055828
methyl (6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 164848593
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(4aR,6R,7R,8S,8aR)-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 67603919
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
(2R,4aR,6R,7R,8R,8aS)-6-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11168312

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The IUPAC name of methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (CID 166832012) is methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The canonical SMILES for methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is COC(=O)[C@H]1C[C@@H](O)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O1.
What is the InChIKey of methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The InChIKey is NEHGZDPBPLIITM-HVNMYJMUSA-N. The full InChI is InChI=1S/C15H18O6/c1-18-14(17)11-7-10(16)13-12(20-11)8-19-15(21-13)9-5-3-2-4-6-9/h2-6,10-13,15-16H,7-8H2,1H3/t10-,11-,12-,13-,15+/m1/s1.
What are the key properties of methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 294.30 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6R,8R,8aR)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 166832012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).