[(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate

C37H67N2O11P — CID 174135053

IUPAC[(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCCCCCCCCCCCCOP(=O)(N[C@@H]1C(OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C2COC(=O)N21)OCCCCCCCCCCCC
InChIInChI=1S/C37H67N2O11P/c1-6-8-10-12-14-16-18-20-22-24-26-46-51(44,47-27-25-23-21-19-17-15-13-11-9-7-2)38-36-35(50-31(5)42)34(49-30(4)41)33(48-29(3)40)32-28-45-37(43)39(32)36/h32-36H,6-28H2,1-5H3,(H,38,44)/t32?,33-,34?,35?,36+/m1/s1
InChIKeyWYTFJBFATFVSSE-NKQYZTAOSA-N
MW746.92 g/mol
LogP8.51
Rot. Bonds29

About [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate

[(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (PubChem CID 174135053) has the molecular formula C37H67N2O11P and a molecular weight of 746.92 g/mol. Its IUPAC name is [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate.

Molecular Properties

Compound Name[(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
PubChem CID174135053
Molecular FormulaC37H67N2O11P
Molecular Weight746.92 g/mol
Exact Mass746.45
IUPAC Name[(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate
SMILESCCCCCCCCCCCCOP(=O)(N[C@@H]1C(OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C2COC(=O)N21)OCCCCCCCCCCCC
InChIInChI=1S/C37H67N2O11P/c1-6-8-10-12-14-16-18-20-22-24-26-46-51(44,47-27-25-23-21-19-17-15-13-11-9-7-2)38-36-35(50-31(5)42)34(49-30(4)41)33(48-29(3)40)32-28-45-37(43)39(32)36/h32-36H,6-28H2,1-5H3,(H,38,44)/t32?,33-,34?,35?,36+/m1/s1
InChIKeyWYTFJBFATFVSSE-NKQYZTAOSA-N
XLogP8.51
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate with MolForge

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Related Compounds

1-didecoxyphosphorylpropan-2-one
CID 176899433
2-dioctoxyphosphorylacetic acid
CID 121493906
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate
CID 134824405
1-diethoxyphosphoryl-2-dioctoxyphosphorylhydrazine
CID 151189278
didodecyl hydrogen phosphate;nickel
CID 87136164
acetic acid;dioctyl hydrogen phosphate
CID 175176967
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
CID 22853396
octacosyl hydrogen phosphate
CID 20569356
(5R,6S)-6-propyl-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 10486942
pentatriacontyl dihydrogen phosphate
CID 164897229
decyl dodecyl hydrogen phosphate
CID 20810618
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164

Frequently Asked Questions

What is the IUPAC name of [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The IUPAC name of [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate (CID 174135053) is [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate.
What is the SMILES notation for [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The canonical SMILES for [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is CCCCCCCCCCCCOP(=O)(N[C@@H]1C(OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C2COC(=O)N21)OCCCCCCCCCCCC.
What is the InChIKey of [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
The InChIKey is WYTFJBFATFVSSE-NKQYZTAOSA-N. The full InChI is InChI=1S/C37H67N2O11P/c1-6-8-10-12-14-16-18-20-22-24-26-46-51(44,47-27-25-23-21-19-17-15-13-11-9-7-2)38-36-35(50-31(5)42)34(49-30(4)41)33(48-29(3)40)32-28-45-37(43)39(32)36/h32-36H,6-28H2,1-5H3,(H,38,44)/t32?,33-,34?,35?,36+/m1/s1.
What are the key properties of [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate?
[(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate has a molecular weight of 746.92 g/mol, XLogP of 8.51, 29 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R)-6,7-diacetyloxy-5-(didodecoxyphosphorylamino)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-8-yl] acetate is sourced from PubChem (CID 174135053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).