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

C39H41F8NO6P2Si — CID 10653190

IUPACN-[(2R,3R,4R,5R,6R)-4,5-bis[bis(3,5-difluorophenyl)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(F)cc(F)c2)c2cc(F)cc(F)c2)[C@H](OP(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)[C@H]1NC(C)=O
InChIInChI=1S/C39H41F8NO6P2Si/c1-21(49)48-35-37(54-56(32-16-26(44)10-27(45)17-32)33-18-28(46)11-29(47)19-33)36(34(52-38(35)50-5)20-51-57(6,7)39(2,3)4)53-55(30-12-22(40)8-23(41)13-30)31-14-24(42)9-25(43)15-31/h8-19,34-38H,20H2,1-7H3,(H,48,49)/t34-,35-,36-,37-,38-/m1/s1
InChIKeyWBAKYCYXURDBMA-OHTWKVNYSA-N
MW861.78 g/mol
LogP7.86
Rot. Bonds13

About 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

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 (PubChem CID 10653190) has the molecular formula C39H41F8NO6P2Si and a molecular weight of 861.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-4,5-bis[bis(3,5-difluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
PubChem CID10653190
Molecular FormulaC39H41F8NO6P2Si
Molecular Weight861.78 g/mol
Exact Mass861.21
IUPAC NameN-[(2R,3R,4R,5R,6R)-4,5-bis[bis(3,5-difluorophenyl)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(F)cc(F)c2)c2cc(F)cc(F)c2)[C@H](OP(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)[C@H]1NC(C)=O
InChIInChI=1S/C39H41F8NO6P2Si/c1-21(49)48-35-37(54-56(32-16-26(44)10-27(45)17-32)33-18-28(46)11-29(47)19-33)36(34(52-38(35)50-5)20-51-57(6,7)39(2,3)4)53-55(30-12-22(40)8-23(41)13-30)31-14-24(42)9-25(43)15-31/h8-19,34-38H,20H2,1-7H3,(H,48,49)/t34-,35-,36-,37-,38-/m1/s1
InChIKeyWBAKYCYXURDBMA-OHTWKVNYSA-N
XLogP7.86
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.78
LogP ≤ 57.86
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

TBDPS(-3)[TBDPS(-6)]Galf2NAc5Ac(b)-O-TBDPS
CID 11491561
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
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
TfaNH(-2d)[TMS(-3)][TMS(-4)][TMS(-6)]Glc(b)-O-TBDPS
CID 102223977
N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
CID 177474340
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
TBDPS(-4)[TBDPS(-6)]GlcNAc3Ac(b)-O-TBDPS
CID 23250169
TBDPS(-3)[TBDPS(-6)]GlcNAc4Ac(b)-O-TBDPS
CID 23250170

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)[C@H](OP(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)[C@H]1NC(C)=O.
What is the InChIKey of 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?
The InChIKey is WBAKYCYXURDBMA-OHTWKVNYSA-N. The full InChI is InChI=1S/C39H41F8NO6P2Si/c1-21(49)48-35-37(54-56(32-16-26(44)10-27(45)17-32)33-18-28(46)11-29(47)19-33)36(34(52-38(35)50-5)20-51-57(6,7)39(2,3)4)53-55(30-12-22(40)8-23(41)13-30)31-14-24(42)9-25(43)15-31/h8-19,34-38H,20H2,1-7H3,(H,48,49)/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-difluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide?
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 has a molecular weight of 861.78 g/mol, XLogP of 7.86, 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-difluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 10653190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).