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

C33H34NO10P — CID 102318736

IUPAC[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H34NO10P/c1-20(35)40-19-27-30(41-21(2)36)31(42-22(3)37)29(33(44-27)43-23(4)38)34-32(39)26-17-11-12-18-28(26)45(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-18,27,29-31,33H,19H2,1-4H3,(H,34,39)/t27-,29-,30-,31-,33+/m1/s1
InChIKeyZDKSETAWPRAYNN-PTXWAVMNSA-N
MW635.61 g/mol
LogP2.26
Rot. Bonds10

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

[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 102318736) has the molecular formula C33H34NO10P and a molecular weight of 635.61 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
PubChem CID102318736
Molecular FormulaC33H34NO10P
Molecular Weight635.61 g/mol
Exact Mass635.19
IUPAC Name[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccc2P(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C33H34NO10P/c1-20(35)40-19-27-30(41-21(2)36)31(42-22(3)37)29(33(44-27)43-23(4)38)34-32(39)26-17-11-12-18-28(26)45(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-18,27,29-31,33H,19H2,1-4H3,(H,34,39)/t27-,29-,30-,31-,33+/m1/s1
InChIKeyZDKSETAWPRAYNN-PTXWAVMNSA-N
XLogP2.26
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.61
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-diacetyloxy-5,6-bis[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate
CID 56655203
[(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
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[3,4,6-triacetyloxy-5-[(2-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 4286515
[(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
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate (CID 102318736) is [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[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)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is ZDKSETAWPRAYNN-PTXWAVMNSA-N. The full InChI is InChI=1S/C33H34NO10P/c1-20(35)40-19-27-30(41-21(2)36)31(42-22(3)37)29(33(44-27)43-23(4)38)34-32(39)26-17-11-12-18-28(26)45(24-13-7-5-8-14-24)25-15-9-6-10-16-25/h5-18,27,29-31,33H,19H2,1-4H3,(H,34,39)/t27-,29-,30-,31-,33+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 635.61 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-diphenylphosphanylbenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102318736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).