[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate

C25H28NO13P — CID 118894753

IUPAC[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NOC=O
InChIInChI=1S/C25H28NO13P/c1-16(28)32-14-21-22(26-33-15-27)23(34-17(2)29)24(35-18(3)30)25(36-21)39-40(31,37-19-10-6-4-7-11-19)38-20-12-8-5-9-13-20/h4-13,15,21-26H,14H2,1-3H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyFROVJPVMVYMUTJ-WJGLBBAVSA-N
MW581.47 g/mol
LogP2.47
Rot. Bonds13

About [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate (PubChem CID 118894753) has the molecular formula C25H28NO13P and a molecular weight of 581.47 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
PubChem CID118894753
Molecular FormulaC25H28NO13P
Molecular Weight581.47 g/mol
Exact Mass581.13
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NOC=O
InChIInChI=1S/C25H28NO13P/c1-16(28)32-14-21-22(26-33-15-27)23(34-17(2)29)24(35-18(3)30)25(36-21)39-40(31,37-19-10-6-4-7-11-19)38-20-12-8-5-9-13-20/h4-13,15,21-26H,14H2,1-3H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyFROVJPVMVYMUTJ-WJGLBBAVSA-N
XLogP2.47
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-diphenoxyphosphoryloxy-4-(2-methylpropoxy)oxan-2-yl]methyl acetate
CID 24806964
[(2S,4S,5S)-4,5-diacetyloxy-3-(formyloxyamino)-6-hydroxyoxan-2-yl]methyl acetate
CID 118885717
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 101353700
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 14778336
[(2R,3S,4S,5R,6R)-2-diphenoxyphosphoryloxy-6-ethyl-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885704
[(2R,3R,4S,5S,6S)-4,5,6-triacetyloxy-2-(diphenoxyphosphoryloxymethyl)oxan-3-yl] acetate
CID 71752382
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-bis(phenylmethoxy)phosphoryloxy-4-methoxyoxan-2-yl]methyl acetate
CID 24858010
[(2R,4aS,5R,7R,8R,8aR)-8-acetamido-7-diphenoxyphosphoryloxy-2-methyl-3-oxo-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl acetate
CID 24773079
[(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
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
CID 11328104

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate (CID 118894753) is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NOC=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate?
The InChIKey is FROVJPVMVYMUTJ-WJGLBBAVSA-N. The full InChI is InChI=1S/C25H28NO13P/c1-16(28)32-14-21-22(26-33-15-27)23(34-17(2)29)24(35-18(3)30)25(36-21)39-40(31,37-19-10-6-4-7-11-19)38-20-12-8-5-9-13-20/h4-13,15,21-26H,14H2,1-3H3/t21-,22-,23+,24+,25-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate?
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate has a molecular weight of 581.47 g/mol, XLogP of 2.47, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 118894753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).