methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate

C40H43NO10 — CID 10580555

IUPACmethyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C40H43NO10/c1-27(33(37(42)44-2)41-40(43)48-25-30-19-11-5-12-20-30)49-39-36(46-24-29-17-9-4-10-18-29)35(45-23-28-15-7-3-8-16-28)34-32(50-39)26-47-38(51-34)31-21-13-6-14-22-31/h3-22,27,32-36,38-39H,23-26H2,1-2H3,(H,41,43)/t27-,32-,33+,34-,35+,36+,38-,39+/m1/s1
InChIKeyUFFONOHFLVJUPA-XMJRYFDTSA-N
MW697.78 g/mol
LogP5.87
Rot. Bonds14

About methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 10580555) has the molecular formula C40H43NO10 and a molecular weight of 697.78 g/mol. Its IUPAC name is methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID10580555
Molecular FormulaC40H43NO10
Molecular Weight697.78 g/mol
Exact Mass697.29
IUPAC Namemethyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C40H43NO10/c1-27(33(37(42)44-2)41-40(43)48-25-30-19-11-5-12-20-30)49-39-36(46-24-29-17-9-4-10-18-29)35(45-23-28-15-7-3-8-16-28)34-32(50-39)26-47-38(51-34)31-21-13-6-14-22-31/h3-22,27,32-36,38-39H,23-26H2,1-2H3,(H,41,43)/t27-,32-,33+,34-,35+,36+,38-,39+/m1/s1
InChIKeyUFFONOHFLVJUPA-XMJRYFDTSA-N
XLogP5.87
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

(2R,4aR,6R,7R,8S,8aR)-6-but-3-en-2-yloxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10767783
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
CID 102239271
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
methyl (2R)-2-[[(2S,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 94005006
methyl (2R)-2-[[(6S,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 71165833
[6-methoxy-2-phenyl-7-[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4979246
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
benzyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 54288087
2-[[(4aR,6R,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethyl]prop-2-enyl-trimethylsilane
CID 122204630
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10952629

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate (CID 10580555) is methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is UFFONOHFLVJUPA-XMJRYFDTSA-N. The full InChI is InChI=1S/C40H43NO10/c1-27(33(37(42)44-2)41-40(43)48-25-30-19-11-5-12-20-30)49-39-36(46-24-29-17-9-4-10-18-29)35(45-23-28-15-7-3-8-16-28)34-32(50-39)26-47-38(51-34)31-21-13-6-14-22-31/h3-22,27,32-36,38-39H,23-26H2,1-2H3,(H,41,43)/t27-,32-,33+,34-,35+,36+,38-,39+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 697.78 g/mol, XLogP of 5.87, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10580555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).