CID 45277916

C23H32NO6SSi — CID 45277916

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[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C23H32NO6SSi/c1-8-13-29-22(28)20(27)24-19(26)18(15(2)30-32(6,7)23(3,4)5)21(24)31-17(25)14-16-11-9-10-12-16/h8-12,15,18,21H,1,13-14H2,2-7H3/t15-,18+,21-/m1/s1
InChIKeyLDNVHHSRWUDKJU-FYINFDKHSA-N
MW478.66 g/mol
LogP3.49
Rot. Bonds8

About CID 45277916

CID 45277916 (PubChem CID 45277916) has the molecular formula C23H32NO6SSi and a molecular weight of 478.66 g/mol.

Molecular Properties

Compound NameCID 45277916
PubChem CID45277916
Molecular FormulaC23H32NO6SSi
Molecular Weight478.66 g/mol
Exact Mass478.17
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[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C23H32NO6SSi/c1-8-13-29-22(28)20(27)24-19(26)18(15(2)30-32(6,7)23(3,4)5)21(24)31-17(25)14-16-11-9-10-12-16/h8-12,15,18,21H,1,13-14H2,2-7H3/t15-,18+,21-/m1/s1
InChIKeyLDNVHHSRWUDKJU-FYINFDKHSA-N
XLogP3.49
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.49
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 45277916?
The IUPAC name of CID 45277916 (CID 45277916) is not available.
What is the SMILES notation for CID 45277916?
The canonical SMILES for CID 45277916 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[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 45277916?
The InChIKey is LDNVHHSRWUDKJU-FYINFDKHSA-N. The full InChI is InChI=1S/C23H32NO6SSi/c1-8-13-29-22(28)20(27)24-19(26)18(15(2)30-32(6,7)23(3,4)5)21(24)31-17(25)14-16-11-9-10-12-16/h8-12,15,18,21H,1,13-14H2,2-7H3/t15-,18+,21-/m1/s1.
What are the key properties of CID 45277916?
CID 45277916 has a molecular weight of 478.66 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277916 is sourced from PubChem (CID 45277916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).