CID 45277764

C22H30NO6SSi — CID 45277764

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)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C22H30NO6SSi/c1-8-13-28-20(26)18(25)23-17(24)16(14(2)29-31(6,7)22(3,4)5)19(23)30-21(27)15-11-9-10-12-15/h8-12,14,16,19H,1,13H2,2-7H3/t14-,16+,19-/m1/s1
InChIKeyBJRVZZFXCUPEKJ-SIXWZSSISA-N
MW464.64 g/mol
LogP3.10
Rot. Bonds7

About CID 45277764

CID 45277764 (PubChem CID 45277764) has the molecular formula C22H30NO6SSi and a molecular weight of 464.64 g/mol.

Molecular Properties

Compound NameCID 45277764
PubChem CID45277764
Molecular FormulaC22H30NO6SSi
Molecular Weight464.64 g/mol
Exact Mass464.16
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)[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C22H30NO6SSi/c1-8-13-28-20(26)18(25)23-17(24)16(14(2)29-31(6,7)22(3,4)5)19(23)30-21(27)15-11-9-10-12-15/h8-12,14,16,19H,1,13H2,2-7H3/t14-,16+,19-/m1/s1
InChIKeyBJRVZZFXCUPEKJ-SIXWZSSISA-N
XLogP3.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.10
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 45277764?
The IUPAC name of CID 45277764 (CID 45277764) is not available.
What is the SMILES notation for CID 45277764?
The canonical SMILES for CID 45277764 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)[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 45277764?
The InChIKey is BJRVZZFXCUPEKJ-SIXWZSSISA-N. The full InChI is InChI=1S/C22H30NO6SSi/c1-8-13-28-20(26)18(25)23-17(24)16(14(2)29-31(6,7)22(3,4)5)19(23)30-21(27)15-11-9-10-12-15/h8-12,14,16,19H,1,13H2,2-7H3/t14-,16+,19-/m1/s1.
What are the key properties of CID 45277764?
CID 45277764 has a molecular weight of 464.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277764 is sourced from PubChem (CID 45277764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).