N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide

C47H41F24NO6P2Si — CID 10630221

IUPACN-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1NC(C)=O
InChIInChI=1S/C47H41F24NO6P2Si/c1-21(73)72-35-37(78-80(32-16-26(44(60,61)62)10-27(17-32)45(63,64)65)33-18-28(46(66,67)68)11-29(19-33)47(69,70)71)36(34(76-38(35)74-5)20-75-81(6,7)39(2,3)4)77-79(30-12-22(40(48,49)50)8-23(13-30)41(51,52)53)31-14-24(42(54,55)56)9-25(15-31)43(57,58)59/h8-19,34-38H,20H2,1-7H3,(H,72,73)/t34-,35-,36-,37-,38-/m1/s1
InChIKeyJQVWIXLBRMWKRL-OHTWKVNYSA-N
MW1261.83 g/mol
LogP14.90
Rot. Bonds13

About N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide (PubChem CID 10630221) has the molecular formula C47H41F24NO6P2Si and a molecular weight of 1261.83 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
PubChem CID10630221
Molecular FormulaC47H41F24NO6P2Si
Molecular Weight1261.83 g/mol
Exact Mass1261.18
IUPAC NameN-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1NC(C)=O
InChIInChI=1S/C47H41F24NO6P2Si/c1-21(73)72-35-37(78-80(32-16-26(44(60,61)62)10-27(17-32)45(63,64)65)33-18-28(46(66,67)68)11-29(19-33)47(69,70)71)36(34(76-38(35)74-5)20-75-81(6,7)39(2,3)4)77-79(30-12-22(40(48,49)50)8-23(13-30)41(51,52)53)31-14-24(42(54,55)56)9-25(15-31)43(57,58)59/h8-19,34-38H,20H2,1-7H3,(H,72,73)/t34-,35-,36-,37-,38-/m1/s1
InChIKeyJQVWIXLBRMWKRL-OHTWKVNYSA-N
XLogP14.90
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.83
LogP ≤ 514.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(3,5-difluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10653190
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10747860
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[4-(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10772326
N-[(4aR,6R,7R,8R,8aR)-8-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 101154990
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
N-[(4aR,6S,7R,8S,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 101154994
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
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trimethylsilyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10630242
N-[(2R,3R,4R,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(diphenylphosphanyloxy)-2-methoxyoxan-3-yl]acetamide
CID 10676345
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(3,5-dimethylphenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide;(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrafluoroborate
CID 10986009
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(3,5-dimethylphenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
CID 10986010

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide (CID 10630221) is N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide is CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](OP(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide?
The InChIKey is JQVWIXLBRMWKRL-OHTWKVNYSA-N. The full InChI is InChI=1S/C47H41F24NO6P2Si/c1-21(73)72-35-37(78-80(32-16-26(44(60,61)62)10-27(17-32)45(63,64)65)33-18-28(46(66,67)68)11-29(19-33)47(69,70)71)36(34(76-38(35)74-5)20-75-81(6,7)39(2,3)4)77-79(30-12-22(40(48,49)50)8-23(13-30)41(51,52)53)31-14-24(42(54,55)56)9-25(15-31)43(57,58)59/h8-19,34-38H,20H2,1-7H3,(H,72,73)/t34-,35-,36-,37-,38-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide has a molecular weight of 1261.83 g/mol, XLogP of 14.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-4,5-bis[bis[3,5-bis(trifluoromethyl)phenyl]phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 10630221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).