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

C39H45F4NO6P2Si — CID 10747860

IUPACN-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)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(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](OP(c2ccc(F)cc2)c2ccc(F)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C39H45F4NO6P2Si/c1-25(45)44-35-37(50-52(32-20-12-28(42)13-21-32)33-22-14-29(43)15-23-33)36(34(48-38(35)46-5)24-47-53(6,7)39(2,3)4)49-51(30-16-8-26(40)9-17-30)31-18-10-27(41)11-19-31/h8-23,34-38H,24H2,1-7H3,(H,44,45)/t34-,35-,36-,37-,38-/m1/s1
InChIKeyJTGYRQOEGGMPQZ-OHTWKVNYSA-N
MW789.82 g/mol
LogP7.31
Rot. Bonds13

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

N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide (PubChem CID 10747860) has the molecular formula C39H45F4NO6P2Si and a molecular weight of 789.82 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)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(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide
PubChem CID10747860
Molecular FormulaC39H45F4NO6P2Si
Molecular Weight789.82 g/mol
Exact Mass789.24
IUPAC NameN-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)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(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](OP(c2ccc(F)cc2)c2ccc(F)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C39H45F4NO6P2Si/c1-25(45)44-35-37(50-52(32-20-12-28(42)13-21-32)33-22-14-29(43)15-23-33)36(34(48-38(35)46-5)24-47-53(6,7)39(2,3)4)49-51(30-16-8-26(40)9-17-30)31-18-10-27(41)11-19-31/h8-23,34-38H,24H2,1-7H3,(H,44,45)/t34-,35-,36-,37-,38-/m1/s1
InChIKeyJTGYRQOEGGMPQZ-OHTWKVNYSA-N
XLogP7.31
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.82
LogP ≤ 57.31
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(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-(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(-3)[TBDPS(-6)]GlcNAc(b)-O-TBDPS
CID 11240036
TBDPS(-4)[TBDPS(-6)]GlcNAc(b)-O-TBDPS
CID 11434554

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)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(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide (CID 10747860) is N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)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(4-fluorophenyl)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(4-fluorophenyl)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(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](OP(c2ccc(F)cc2)c2ccc(F)cc2)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide?
The InChIKey is JTGYRQOEGGMPQZ-OHTWKVNYSA-N. The full InChI is InChI=1S/C39H45F4NO6P2Si/c1-25(45)44-35-37(50-52(32-20-12-28(42)13-21-32)33-22-14-29(43)15-23-33)36(34(48-38(35)46-5)24-47-53(6,7)39(2,3)4)49-51(30-16-8-26(40)9-17-30)31-18-10-27(41)11-19-31/h8-23,34-38H,24H2,1-7H3,(H,44,45)/t34-,35-,36-,37-,38-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-4,5-bis[bis(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide has a molecular weight of 789.82 g/mol, XLogP of 7.31, 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(4-fluorophenyl)phosphanyloxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 10747860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).