ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate

C30H54N6O15P2 — CID 158067805

IUPACethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(CC1OC(C)C(O)C1N=[N+]=[N-])P(=O)(OCC)OCC.CCOC(=O)C(CC1OC2OC(C)(C)OC2C1N=[N+]=[N-])P(=O)(OCC)OCC
InChIInChI=1S/C16H28N3O8P.C14H26N3O7P/c1-6-22-14(20)11(28(21,23-7-2)24-8-3)9-10-12(18-19-17)13-15(25-10)27-16(4,5)26-13;1-5-21-14(19)11(25(20,22-6-2)23-7-3)8-10-12(16-17-15)13(18)9(4)24-10/h10-13,15H,6-9H2,1-5H3;9-13,18H,5-8H2,1-4H3
InChIKeyFLLILRLCBRUQFG-UHFFFAOYSA-N
MW800.74 g/mol
LogP5.53
Rot. Bonds20

About ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate

ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate (PubChem CID 158067805) has the molecular formula C30H54N6O15P2 and a molecular weight of 800.74 g/mol. Its IUPAC name is ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Nameethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate
PubChem CID158067805
Molecular FormulaC30H54N6O15P2
Molecular Weight800.74 g/mol
Exact Mass800.31
IUPAC Nameethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(CC1OC(C)C(O)C1N=[N+]=[N-])P(=O)(OCC)OCC.CCOC(=O)C(CC1OC2OC(C)(C)OC2C1N=[N+]=[N-])P(=O)(OCC)OCC
InChIInChI=1S/C16H28N3O8P.C14H26N3O7P/c1-6-22-14(20)11(28(21,23-7-2)24-8-3)9-10-12(18-19-17)13-15(25-10)27-16(4,5)26-13;1-5-21-14(19)11(25(20,22-6-2)23-7-3)8-10-12(16-17-15)13(18)9(4)24-10/h10-13,15H,6-9H2,1-5H3;9-13,18H,5-8H2,1-4H3
InChIKeyFLLILRLCBRUQFG-UHFFFAOYSA-N
XLogP5.53
TPSA278.33 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.74
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate with MolForge

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Related Compounds

[3-[(5R,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphorylpropyl] propanoate
CID 24888973
(3aS,5R,6R,7R,7aS)-6-azido-5-(azidomethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 92840367
methyl 2-[[(3aR,5R,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-3-phenylpropanoate
CID 10571560
methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 102394744
(1R)-1-[(3aS,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 45050068
1-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 12775505
(1R)-1-[(3aR,5S,6S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 91321639
(1S)-1-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11075704
(5S,6S,6aR)-6-azido-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 91121771
(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6S,6aR)-5-(azidomethyl)-6-ethoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 160914165
(2R,3R,4R,5S)-4-azido-5-(diethoxyphosphorylmethyl)-2-methoxyoxolan-3-ol
CID 11141389
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate?
The IUPAC name of ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate (CID 158067805) is ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate.
What is the SMILES notation for ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate?
The canonical SMILES for ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate is CCOC(=O)C(CC1OC(C)C(O)C1N=[N+]=[N-])P(=O)(OCC)OCC.CCOC(=O)C(CC1OC2OC(C)(C)OC2C1N=[N+]=[N-])P(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate?
The InChIKey is FLLILRLCBRUQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N3O8P.C14H26N3O7P/c1-6-22-14(20)11(28(21,23-7-2)24-8-3)9-10-12(18-19-17)13-15(25-10)27-16(4,5)26-13;1-5-21-14(19)11(25(20,22-6-2)23-7-3)8-10-12(16-17-15)13(18)9(4)24-10/h10-13,15H,6-9H2,1-5H3;9-13,18H,5-8H2,1-4H3.
What are the key properties of ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate?
ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate has a molecular weight of 800.74 g/mol, XLogP of 5.53, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-diethoxyphosphorylpropanoate;ethyl 3-(3-azido-4-hydroxy-5-methyloxolan-2-yl)-2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 158067805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).