[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate

C50H46N2O9P2 — CID 56655203

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H46N2O9P2/c1-33(53)58-32-42-46(59-34(2)54)47(60-35(3)55)45(51-48(56)40-28-16-18-30-43(40)62(36-20-8-4-9-21-36)37-22-10-5-11-23-37)50(61-42)52-49(57)41-29-17-19-31-44(41)63(38-24-12-6-13-25-38)39-26-14-7-15-27-39/h4-31,42,45-47,50H,32H2,1-3H3,(H,51,56)(H,52,57)/t42-,45-,46-,47-,50-/m1/s1
InChIKeySKRNXSSBFLTOGJ-PRWNPONCSA-N
MW880.87 g/mol
LogP4.88
Rot. Bonds14

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 56655203) has the molecular formula C50H46N2O9P2 and a molecular weight of 880.87 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID56655203
Molecular FormulaC50H46N2O9P2
Molecular Weight880.87 g/mol
Exact Mass880.27
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H46N2O9P2/c1-33(53)58-32-42-46(59-34(2)54)47(60-35(3)55)45(51-48(56)40-28-16-18-30-43(40)62(36-20-8-4-9-21-36)37-22-10-5-11-23-37)50(61-42)52-49(57)41-29-17-19-31-44(41)63(38-24-12-6-13-25-38)39-26-14-7-15-27-39/h4-31,42,45-47,50H,32H2,1-3H3,(H,51,56)(H,52,57)/t42-,45-,46-,47-,50-/m1/s1
InChIKeySKRNXSSBFLTOGJ-PRWNPONCSA-N
XLogP4.88
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500880.87
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
CID 102318736
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928508
[(3S,4R,5S)-3,4,6-triacetyloxy-5-[(2-aminobenzoyl)amino]oxan-2-yl]methyl acetate
CID 140874692
[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242
[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 4286515
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
CID 70005144
[(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate
CID 157376850
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate (CID 56655203) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is SKRNXSSBFLTOGJ-PRWNPONCSA-N. The full InChI is InChI=1S/C50H46N2O9P2/c1-33(53)58-32-42-46(59-34(2)54)47(60-35(3)55)45(51-48(56)40-28-16-18-30-43(40)62(36-20-8-4-9-21-36)37-22-10-5-11-23-37)50(61-42)52-49(57)41-29-17-19-31-44(41)63(38-24-12-6-13-25-38)39-26-14-7-15-27-39/h4-31,42,45-47,50H,32H2,1-3H3,(H,51,56)(H,52,57)/t42-,45-,46-,47-,50-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 880.87 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 56655203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).