(3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

C23H35NO4Si — CID 131746039

IUPAC(3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESC[C@@H]1C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C23H35NO4Si/c1-17-12-10-11-15-20(28-29(5,6)23(2,3)4)21(25)24-19(16-27-22(17)26)18-13-8-7-9-14-18/h7-11,13-14,17,19-20H,12,15-16H2,1-6H3,(H,24,25)/b11-10+/t17-,19+,20-/m1/s1
InChIKeyAPYWKXFCFAVLDA-BWGVPMLKSA-N
MW417.62 g/mol
LogP4.76
Rot. Bonds3

About (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

(3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 131746039) has the molecular formula C23H35NO4Si and a molecular weight of 417.62 g/mol. Its IUPAC name is (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name(3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
PubChem CID131746039
Molecular FormulaC23H35NO4Si
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name(3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESC[C@@H]1C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@H](c2ccccc2)COC1=O
InChIInChI=1S/C23H35NO4Si/c1-17-12-10-11-15-20(28-29(5,6)23(2,3)4)21(25)24-19(16-27-22(17)26)18-13-8-7-9-14-18/h7-11,13-14,17,19-20H,12,15-16H2,1-6H3,(H,24,25)/b11-10+/t17-,19+,20-/m1/s1
InChIKeyAPYWKXFCFAVLDA-BWGVPMLKSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The IUPAC name of (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 131746039) is (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.
What is the SMILES notation for (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The canonical SMILES for (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is C[C@@H]1C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N[C@H](c2ccccc2)COC1=O.
What is the InChIKey of (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The InChIKey is APYWKXFCFAVLDA-BWGVPMLKSA-N. The full InChI is InChI=1S/C23H35NO4Si/c1-17-12-10-11-15-20(28-29(5,6)23(2,3)4)21(25)24-19(16-27-22(17)26)18-13-8-7-9-14-18/h7-11,13-14,17,19-20H,12,15-16H2,1-6H3,(H,24,25)/b11-10+/t17-,19+,20-/m1/s1.
What are the key properties of (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
(3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 417.62 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8E,11R)-6-[tert-butyl(dimethyl)silyl]oxy-11-methyl-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 131746039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).