[(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate

C27H47N3O8 — CID 44606259

IUPAC[(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)C(C)(C)C)O[C@@H](OCCCCCCCCN=[N+]=[N-])[C@@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C27H47N3O8/c1-25(2,3)23(31)34-17-18-19-20(38-27(7,8)37-19)21(36-24(32)26(4,5)6)22(35-18)33-16-14-12-10-9-11-13-15-29-30-28/h18-22H,9-17H2,1-8H3/t18-,19+,20+,21-,22-/m1/s1
InChIKeyRKRKDWWBQXCFGY-CDJZJNNCSA-N
MW541.69 g/mol
LogP5.45
Rot. Bonds13

About [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate

[(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 44606259) has the molecular formula C27H47N3O8 and a molecular weight of 541.69 g/mol. Its IUPAC name is [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID44606259
Molecular FormulaC27H47N3O8
Molecular Weight541.69 g/mol
Exact Mass541.34
IUPAC Name[(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)C(C)(C)C)O[C@@H](OCCCCCCCCN=[N+]=[N-])[C@@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C27H47N3O8/c1-25(2,3)23(31)34-17-18-19-20(38-27(7,8)37-19)21(36-24(32)26(4,5)6)22(35-18)33-16-14-12-10-9-11-13-15-29-30-28/h18-22H,9-17H2,1-8H3/t18-,19+,20+,21-,22-/m1/s1
InChIKeyRKRKDWWBQXCFGY-CDJZJNNCSA-N
XLogP5.45
TPSA138.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate (CID 44606259) is [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)C(C)(C)C)O[C@@H](OCCCCCCCCN=[N+]=[N-])[C@@H]2OC(=O)C(C)(C)C.
What is the InChIKey of [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RKRKDWWBQXCFGY-CDJZJNNCSA-N. The full InChI is InChI=1S/C27H47N3O8/c1-25(2,3)23(31)34-17-18-19-20(38-27(7,8)37-19)21(36-24(32)26(4,5)6)22(35-18)33-16-14-12-10-9-11-13-15-29-30-28/h18-22H,9-17H2,1-8H3/t18-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate?
[(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 541.69 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,7R,7aS)-6-(8-azidooctoxy)-7-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44606259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).