[(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

C25H28NO11P — CID 24773079

IUPAC[(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
SMILESCC(=O)N[C@H]1[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)O[C@H](COC(C)=O)[C@H]2OC(=O)[C@@H](C)O[C@H]12
InChIInChI=1S/C25H28NO11P/c1-15-24(29)34-22-20(14-31-17(3)28)33-25(21(23(22)32-15)26-16(2)27)37-38(30,35-18-10-6-4-7-11-18)36-19-12-8-5-9-13-19/h4-13,15,20-23,25H,14H2,1-3H3,(H,26,27)/t15-,20-,21-,22-,23-,25-/m1/s1
InChIKeySKEDANBYFWDGSW-KZTPRUSUSA-N
MW549.47 g/mol
LogP2.76
Rot. Bonds9

About [(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

[(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 (PubChem CID 24773079) has the molecular formula C25H28NO11P and a molecular weight of 549.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24773079
Molecular FormulaC25H28NO11P
Molecular Weight549.47 g/mol
Exact Mass549.14
IUPAC Name[(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
SMILESCC(=O)N[C@H]1[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)O[C@H](COC(C)=O)[C@H]2OC(=O)[C@@H](C)O[C@H]12
InChIInChI=1S/C25H28NO11P/c1-15-24(29)34-22-20(14-31-17(3)28)33-25(21(23(22)32-15)26-16(2)27)37-38(30,35-18-10-6-4-7-11-18)36-19-12-8-5-9-13-19/h4-13,15,20-23,25H,14H2,1-3H3,(H,26,27)/t15-,20-,21-,22-,23-,25-/m1/s1
InChIKeySKEDANBYFWDGSW-KZTPRUSUSA-N
XLogP2.76
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,3R,4S,5S,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-3-(formyloxyamino)oxan-2-yl]methyl acetate
CID 118894753
[(1S,2R,4R,5R,6S)-5-benzamido-4-methoxy-3,7-dioxabicyclo[4.1.0]heptan-2-yl]methyl acetate
CID 7761469
[(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,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323
[3,4-bis(2,2-dimethylpropanoyloxy)-6-diphenoxyphosphoryloxy-5-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
CID 85174942
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N[C@H]1[C@@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)O[C@H](COC(C)=O)[C@H]2OC(=O)[C@@H](C)O[C@H]12.
What is the InChIKey of [(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?
The InChIKey is SKEDANBYFWDGSW-KZTPRUSUSA-N. The full InChI is InChI=1S/C25H28NO11P/c1-15-24(29)34-22-20(14-31-17(3)28)33-25(21(23(22)32-15)26-16(2)27)37-38(30,35-18-10-6-4-7-11-18)36-19-12-8-5-9-13-19/h4-13,15,20-23,25H,14H2,1-3H3,(H,26,27)/t15-,20-,21-,22-,23-,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 549.47 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24773079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).