[(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane

C31H47N3O4Si — CID 56963707

IUPAC[(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)C[C@@H](N=[N+]=[N-])CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C31H47N3O4Si/c1-22(2)39(23(3)4,24(5)6)38-29-18-15-27(33-34-32)19-30(36-20-25-11-9-8-10-12-25)31(29)37-21-26-13-16-28(35-7)17-14-26/h8-14,16-17,22-24,27,29-31H,15,18-21H2,1-7H3/t27-,29+,30+,31+/m0/s1
InChIKeyAXYHQAFIHSIYDU-OKNVFKEHSA-N
MW553.82 g/mol
LogP8.59
Rot. Bonds13

About [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane

[(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane (PubChem CID 56963707) has the molecular formula C31H47N3O4Si and a molecular weight of 553.82 g/mol. Its IUPAC name is [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane
PubChem CID56963707
Molecular FormulaC31H47N3O4Si
Molecular Weight553.82 g/mol
Exact Mass553.33
IUPAC Name[(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)C[C@@H](N=[N+]=[N-])CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C31H47N3O4Si/c1-22(2)39(23(3)4,24(5)6)38-29-18-15-27(33-34-32)19-30(36-20-25-11-9-8-10-12-25)31(29)37-21-26-13-16-28(35-7)17-14-26/h8-14,16-17,22-24,27,29-31H,15,18-21H2,1-7H3/t27-,29+,30+,31+/m0/s1
InChIKeyAXYHQAFIHSIYDU-OKNVFKEHSA-N
XLogP8.59
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane (CID 56963707) is [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane is COc1ccc(CO[C@H]2[C@H](OCc3ccccc3)C[C@@H](N=[N+]=[N-])CC[C@H]2O[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane?
The InChIKey is AXYHQAFIHSIYDU-OKNVFKEHSA-N. The full InChI is InChI=1S/C31H47N3O4Si/c1-22(2)39(23(3)4,24(5)6)38-29-18-15-27(33-34-32)19-30(36-20-25-11-9-8-10-12-25)31(29)37-21-26-13-16-28(35-7)17-14-26/h8-14,16-17,22-24,27,29-31H,15,18-21H2,1-7H3/t27-,29+,30+,31+/m0/s1.
What are the key properties of [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane?
[(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane has a molecular weight of 553.82 g/mol, XLogP of 8.59, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5S)-5-azido-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxycycloheptyl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 56963707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).