CID 45277918

C24H34NO6SSi — CID 45277918

IUPAC—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CC[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C24H34NO6SSi/c1-8-15-30-23(29)21(28)25-20(27)19(16(2)31-33(6,7)24(3,4)5)22(25)32-18(26)14-13-17-11-9-10-12-17/h8-12,16,19,22H,1,13-15H2,2-7H3/t16-,19+,22-/m1/s1
InChIKeyLELQJGJFKRBMPF-GTCCEBARSA-N
MW492.69 g/mol
LogP3.88
Rot. Bonds9

About CID 45277918

CID 45277918 (PubChem CID 45277918) has the molecular formula C24H34NO6SSi and a molecular weight of 492.69 g/mol.

Molecular Properties

Compound NameCID 45277918
PubChem CID45277918
Molecular FormulaC24H34NO6SSi
Molecular Weight492.69 g/mol
Exact Mass492.19
IUPAC Name—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CC[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C24H34NO6SSi/c1-8-15-30-23(29)21(28)25-20(27)19(16(2)31-33(6,7)24(3,4)5)22(25)32-18(26)14-13-17-11-9-10-12-17/h8-12,16,19,22H,1,13-15H2,2-7H3/t16-,19+,22-/m1/s1
InChIKeyLELQJGJFKRBMPF-GTCCEBARSA-N
XLogP3.88
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 45277918?
The IUPAC name of CID 45277918 (CID 45277918) is not available.
What is the SMILES notation for CID 45277918?
The canonical SMILES for CID 45277918 is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CC[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 45277918?
The InChIKey is LELQJGJFKRBMPF-GTCCEBARSA-N. The full InChI is InChI=1S/C24H34NO6SSi/c1-8-15-30-23(29)21(28)25-20(27)19(16(2)31-33(6,7)24(3,4)5)22(25)32-18(26)14-13-17-11-9-10-12-17/h8-12,16,19,22H,1,13-15H2,2-7H3/t16-,19+,22-/m1/s1.
What are the key properties of CID 45277918?
CID 45277918 has a molecular weight of 492.69 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277918 is sourced from PubChem (CID 45277918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).