ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate

C25H38NO9P — CID 134940619

IUPACethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(C[C@H]1OC(OCc2ccccc2)[C@@H]2OC(C)(C)N(C(C)=O)[C@H]12)P(=O)(OCC)OCC
InChIInChI=1S/C25H38NO9P/c1-7-30-23(28)20(36(29,32-8-2)33-9-3)15-19-21-22(35-25(5,6)26(21)17(4)27)24(34-19)31-16-18-13-11-10-12-14-18/h10-14,19-22,24H,7-9,15-16H2,1-6H3/t19-,20?,21-,22-,24?/m1/s1
InChIKeyATXRZEFXXKWBOI-NKDKCSAOSA-N
MW527.55 g/mol
LogP3.87
Rot. Bonds12

About ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate

ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate (PubChem CID 134940619) has the molecular formula C25H38NO9P and a molecular weight of 527.55 g/mol. Its IUPAC name is ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate
PubChem CID134940619
Molecular FormulaC25H38NO9P
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Nameethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(C[C@H]1OC(OCc2ccccc2)[C@@H]2OC(C)(C)N(C(C)=O)[C@H]12)P(=O)(OCC)OCC
InChIInChI=1S/C25H38NO9P/c1-7-30-23(28)20(36(29,32-8-2)33-9-3)15-19-21-22(35-25(5,6)26(21)17(4)27)24(34-19)31-16-18-13-11-10-12-14-18/h10-14,19-22,24H,7-9,15-16H2,1-6H3/t19-,20?,21-,22-,24?/m1/s1
InChIKeyATXRZEFXXKWBOI-NKDKCSAOSA-N
XLogP3.87
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate?
The IUPAC name of ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate (CID 134940619) is ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate.
What is the SMILES notation for ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate?
The canonical SMILES for ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate is CCOC(=O)C(C[C@H]1OC(OCc2ccccc2)[C@@H]2OC(C)(C)N(C(C)=O)[C@H]12)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate?
The InChIKey is ATXRZEFXXKWBOI-NKDKCSAOSA-N. The full InChI is InChI=1S/C25H38NO9P/c1-7-30-23(28)20(36(29,32-8-2)33-9-3)15-19-21-22(35-25(5,6)26(21)17(4)27)24(34-19)31-16-18-13-11-10-12-14-18/h10-14,19-22,24H,7-9,15-16H2,1-6H3/t19-,20?,21-,22-,24?/m1/s1.
What are the key properties of ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate?
ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate has a molecular weight of 527.55 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,4R,6aR)-3-acetyl-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 134940619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).