N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C24H29NO6S — CID 125029032

IUPACN-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCSCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C24H29NO6S/c1-16(26)25-20-22(29-15-32-2)21-19(14-28-23(31-21)18-11-7-4-8-12-18)30-24(20)27-13-17-9-5-3-6-10-17/h3-12,19-24H,13-15H2,1-2H3,(H,25,26)/t19-,20+,21+,22-,23+,24-/m1/s1
InChIKeyHMIWNGRPJSPZNL-ZIKOEFHUSA-N
MW459.56 g/mol
LogP3.25
Rot. Bonds8

About N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 125029032) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID125029032
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC NameN-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCSCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12
InChIInChI=1S/C24H29NO6S/c1-16(26)25-20-22(29-15-32-2)21-19(14-28-23(31-21)18-11-7-4-8-12-18)30-24(20)27-13-17-9-5-3-6-10-17/h3-12,19-24H,13-15H2,1-2H3,(H,25,26)/t19-,20+,21+,22-,23+,24-/m1/s1
InChIKeyHMIWNGRPJSPZNL-ZIKOEFHUSA-N
XLogP3.25
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

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Related Compounds

N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
2-[[(2S,4aR,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetic acid
CID 124761616
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
N-[(2S,4aR,6S,7R,8R,8aS)-2-phenyl-6-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 94004997
N-[(4aR,6R,7R,8R,8aS)-6-[[(2R)-oxiran-2-yl]methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101220295
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076
benzyl 3-[[(2S,4aR,6R,7S,8S,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
CID 124761625
(2S)-2-[[(2S,4aR,6R,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]propanoic acid
CID 40951068
(2R)-2-[[(2R,4aS,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid
CID 98091953

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 125029032) is N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CSCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12.
What is the InChIKey of N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is HMIWNGRPJSPZNL-ZIKOEFHUSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-16(26)25-20-22(29-15-32-2)21-19(14-28-23(31-21)18-11-7-4-8-12-18)30-24(20)27-13-17-9-5-3-6-10-17/h3-12,19-24H,13-15H2,1-2H3,(H,25,26)/t19-,20+,21+,22-,23+,24-/m1/s1.
What are the key properties of N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 459.56 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aR,6R,7S,8R,8aR)-8-(methylsulfanylmethoxy)-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 125029032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).