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

C38H30F12NO6P — CID 101154992

IUPACN-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H30F12NO6P/c1-20(52)51-30-32(31-29(19-54-33(56-31)22-10-6-3-7-11-22)55-34(30)53-18-21-8-4-2-5-9-21)57-58(27-14-23(35(39,40)41)12-24(15-27)36(42,43)44)28-16-25(37(45,46)47)13-26(17-28)38(48,49)50/h2-17,29-34H,18-19H2,1H3,(H,51,52)/t29-,30-,31-,32-,33?,34+/m1/s1
InChIKeyVQMPCQVUKNCUJG-DPRMLNLLSA-N
MW855.61 g/mol
LogP9.06
Rot. Bonds9

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

N-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 101154992) has the molecular formula C38H30F12NO6P and a molecular weight of 855.61 g/mol. Its IUPAC name is N-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID101154992
Molecular FormulaC38H30F12NO6P
Molecular Weight855.61 g/mol
Exact Mass855.16
IUPAC NameN-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C38H30F12NO6P/c1-20(52)51-30-32(31-29(19-54-33(56-31)22-10-6-3-7-11-22)55-34(30)53-18-21-8-4-2-5-9-21)57-58(27-14-23(35(39,40)41)12-24(15-27)36(42,43)44)28-16-25(37(45,46)47)13-26(17-28)38(48,49)50/h2-17,29-34H,18-19H2,1H3,(H,51,52)/t29-,30-,31-,32-,33?,34+/m1/s1
InChIKeyVQMPCQVUKNCUJG-DPRMLNLLSA-N
XLogP9.06
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.61
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-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

(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
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
N-[(2R,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]acetamide
CID 11239119
alpha-d-Glucopyranoside, phenylmethyl 2-(acetylamino)-2,6-dideoxy-6-fluoro-3,4-bis-O-(phenylmethyl)-
CID 14017608
Benzyl 2-acetamido-3,6-di-O-benzyl-2,4-dideoxy-4-fluoro-alpha-D-glucopyranoside
CID 14017624
N-[(2S,3R,4R,6R)-5,5-difluoro-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 14560981

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-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-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 101154992) is N-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-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-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-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-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1OP(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is VQMPCQVUKNCUJG-DPRMLNLLSA-N. The full InChI is InChI=1S/C38H30F12NO6P/c1-20(52)51-30-32(31-29(19-54-33(56-31)22-10-6-3-7-11-22)55-34(30)53-18-21-8-4-2-5-9-21)57-58(27-14-23(35(39,40)41)12-24(15-27)36(42,43)44)28-16-25(37(45,46)47)13-26(17-28)38(48,49)50/h2-17,29-34H,18-19H2,1H3,(H,51,52)/t29-,30-,31-,32-,33?,34+/m1/s1.
What are the key properties of N-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aR,6S,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-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 855.61 g/mol, XLogP of 9.06, 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,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-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 101154992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).