2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane

C35H53N3O3Si — CID 57017900

IUPAC2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCCC[C@@H]1CC[C@H](C)[C@](N=[N+]=[N-])([C@@H]2CC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C)(C)O2)[C@H]1C
InChIInChI=1S/C35H53N3O3Si/c1-9-16-28-22-21-26(2)35(27(28)3,37-38-36)32-25-29(40-34(7,8)41-32)23-24-39-42(33(4,5)6,30-17-12-10-13-18-30)31-19-14-11-15-20-31/h10-15,17-20,26-29,32H,9,16,21-25H2,1-8H3/t26-,27-,28+,29?,32-,35+/m0/s1
InChIKeyZYSWPYXDZCNOKM-AWVLZIRDSA-N
MW591.91 g/mol
LogP8.39
Rot. Bonds10

About 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane

2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane (PubChem CID 57017900) has the molecular formula C35H53N3O3Si and a molecular weight of 591.91 g/mol. Its IUPAC name is 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane
PubChem CID57017900
Molecular FormulaC35H53N3O3Si
Molecular Weight591.91 g/mol
Exact Mass591.39
IUPAC Name2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane
SMILESCCC[C@@H]1CC[C@H](C)[C@](N=[N+]=[N-])([C@@H]2CC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C)(C)O2)[C@H]1C
InChIInChI=1S/C35H53N3O3Si/c1-9-16-28-22-21-26(2)35(27(28)3,37-38-36)32-25-29(40-34(7,8)41-32)23-24-39-42(33(4,5)6,30-17-12-10-13-18-30)31-19-14-11-15-20-31/h10-15,17-20,26-29,32H,9,16,21-25H2,1-8H3/t26-,27-,28+,29?,32-,35+/m0/s1
InChIKeyZYSWPYXDZCNOKM-AWVLZIRDSA-N
XLogP8.39
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.91
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(4R,5S,6S)-6-[(1R)-1-azidoethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propoxy]-tert-butyl-diphenylsilane
CID 134845852

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane?
The IUPAC name of 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane (CID 57017900) is 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane is CCC[C@@H]1CC[C@H](C)[C@](N=[N+]=[N-])([C@@H]2CC(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(C)(C)O2)[C@H]1C.
What is the InChIKey of 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane?
The InChIKey is ZYSWPYXDZCNOKM-AWVLZIRDSA-N. The full InChI is InChI=1S/C35H53N3O3Si/c1-9-16-28-22-21-26(2)35(27(28)3,37-38-36)32-25-29(40-34(7,8)41-32)23-24-39-42(33(4,5)6,30-17-12-10-13-18-30)31-19-14-11-15-20-31/h10-15,17-20,26-29,32H,9,16,21-25H2,1-8H3/t26-,27-,28+,29?,32-,35+/m0/s1.
What are the key properties of 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane?
2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane has a molecular weight of 591.91 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-[(1R,2S,3R,6S)-1-azido-2,6-dimethyl-3-propylcyclohexyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 57017900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).