N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide

C38H39F3NO6P — CID 101154995

IUPACN-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESCc1cc(C)cc(P(O[C@H]2[C@@H](NC(=O)C(F)(F)F)[C@@H](OCc3ccccc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C38H39F3NO6P/c1-23-15-24(2)18-29(17-23)49(30-19-25(3)16-26(4)20-30)48-34-32(42-37(43)38(39,40)41)36(44-21-27-11-7-5-8-12-27)46-31-22-45-35(47-33(31)34)28-13-9-6-10-14-28/h5-20,31-36H,21-22H2,1-4H3,(H,42,43)/t31-,32-,33-,34+,35?,36+/m1/s1
InChIKeyFDPJYUCLDJWSHA-VAURLJGMSA-N
MW693.70 g/mol
LogP6.76
Rot. Bonds9

About N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide

N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 101154995) has the molecular formula C38H39F3NO6P and a molecular weight of 693.70 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
PubChem CID101154995
Molecular FormulaC38H39F3NO6P
Molecular Weight693.70 g/mol
Exact Mass693.25
IUPAC NameN-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide
SMILESCc1cc(C)cc(P(O[C@H]2[C@@H](NC(=O)C(F)(F)F)[C@@H](OCc3ccccc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C38H39F3NO6P/c1-23-15-24(2)18-29(17-23)49(30-19-25(3)16-26(4)20-30)48-34-32(42-37(43)38(39,40)41)36(44-21-27-11-7-5-8-12-27)46-31-22-45-35(47-33(31)34)28-13-9-6-10-14-28/h5-20,31-36H,21-22H2,1-4H3,(H,42,43)/t31-,32-,33-,34+,35?,36+/m1/s1
InChIKeyFDPJYUCLDJWSHA-VAURLJGMSA-N
XLogP6.76
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 118730449
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730450
[(2R,3S,4S,5R)-5-acetamido-3-acetoxy-6-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 511036
Galactose, 2-acetamido-2-deoxy-1,3,4,6-tetrabenzyl-
CID 314448
N-[5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14017623
N-[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 91321792
2,2,2-trifluoro-N-[1-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enyl]acetamide
CID 134831714
[(3S,6R)-3-acetyloxy-6-bis(phenylmethoxy)phosphoryloxy-2-fluoro-4-(phenylmethoxymethoxy)-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 134832098
[(3S,6R)-6-bis(phenylmethoxy)phosphoryloxy-4-(phenylmethoxymethoxy)-2-(phenylselanylmethyl)-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
CID 134856809
N-[(2S,4R,5R,6R)-5-fluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 134934033

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide (CID 101154995) is N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is Cc1cc(C)cc(P(O[C@H]2[C@@H](NC(=O)C(F)(F)F)[C@@H](OCc3ccccc3)O[C@@H]3COC(c4ccccc4)O[C@@H]23)c2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is FDPJYUCLDJWSHA-VAURLJGMSA-N. The full InChI is InChI=1S/C38H39F3NO6P/c1-23-15-24(2)18-29(17-23)49(30-19-25(3)16-26(4)20-30)48-34-32(42-37(43)38(39,40)41)36(44-21-27-11-7-5-8-12-27)46-31-22-45-35(47-33(31)34)28-13-9-6-10-14-28/h5-20,31-36H,21-22H2,1-4H3,(H,42,43)/t31-,32-,33-,34+,35?,36+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide?
N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 693.70 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7R,8S,8aR)-8-bis(3,5-dimethylphenyl)phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101154995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).