[(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate

C29H32NO6P — CID 88897747

IUPAC[(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O)C(NC(=O)c2ccccc2P(=O)(c2ccccc2)c2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H32NO6P/c1-19-20(2)27(29(33)36-25(19)18-35-21(3)31)30-28(32)24-16-10-11-17-26(24)37(34,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,19-20,25,27,29,33H,18H2,1-3H3,(H,30,32)/t19-,20-,25?,27?,29?/m0/s1
InChIKeyAMRIXDLOHUBHDX-QPGTVXLGSA-N
MW521.55 g/mol
LogP2.98
Rot. Bonds7

About [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate

[(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 88897747) has the molecular formula C29H32NO6P and a molecular weight of 521.55 g/mol. Its IUPAC name is [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID88897747
Molecular FormulaC29H32NO6P
Molecular Weight521.55 g/mol
Exact Mass521.20
IUPAC Name[(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O)C(NC(=O)c2ccccc2P(=O)(c2ccccc2)c2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H32NO6P/c1-19-20(2)27(29(33)36-25(19)18-35-21(3)31)30-28(32)24-16-10-11-17-26(24)37(34,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,19-20,25,27,29,33H,18H2,1-3H3,(H,30,32)/t19-,20-,25?,27?,29?/m0/s1
InChIKeyAMRIXDLOHUBHDX-QPGTVXLGSA-N
XLogP2.98
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-diphenylphosphoryl-N-[(3R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 59064632
[(3S,4R)-3,4-diacetyloxy-5-[(2-diphenylphosphorylbenzoyl)amino]-6-nitrooxyoxan-2-yl]methyl acetate
CID 157376850
[(3S,4S)-6-hydroxy-3,4-dimethyl-5-(phenacylamino)oxan-2-yl]methyl acetate
CID 118053675
[(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13384782
2-diphenylphosphoryl-N-[(1R,2R)-2-[(2-diphenylphosphorylbenzoyl)amino]cyclohexyl]benzamide
CID 100933455
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 135070648
[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242
[(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,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
CID 7761469
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate (CID 88897747) is [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(O)C(NC(=O)c2ccccc2P(=O)(c2ccccc2)c2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is AMRIXDLOHUBHDX-QPGTVXLGSA-N. The full InChI is InChI=1S/C29H32NO6P/c1-19-20(2)27(29(33)36-25(19)18-35-21(3)31)30-28(32)24-16-10-11-17-26(24)37(34,22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,19-20,25,27,29,33H,18H2,1-3H3,(H,30,32)/t19-,20-,25?,27?,29?/m0/s1.
What are the key properties of [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate?
[(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 521.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-5-[(2-diphenylphosphorylbenzoyl)amino]-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 88897747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).