CID 45277763

C27H35FeNO6SSi+2 — CID 45277763

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.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H30NO6SSi.C5H5.Fe/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;1-2-4-5-3-1;/h8-12,14,16,19H,1,13H2,2-7H3;1-5H;/q;;+2/t14-,16+,19-;;/m1../s1
InChIKeyQMWIAOURNFWDHK-MHFHIYQWSA-N
MW585.58 g/mol
LogP4.12
Rot. Bonds7

About CID 45277763

CID 45277763 (PubChem CID 45277763) has the molecular formula C27H35FeNO6SSi+2 and a molecular weight of 585.58 g/mol.

Molecular Properties

Compound NameCID 45277763
PubChem CID45277763
Molecular FormulaC27H35FeNO6SSi+2
Molecular Weight585.58 g/mol
Exact Mass585.13
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.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H30NO6SSi.C5H5.Fe/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;1-2-4-5-3-1;/h8-12,14,16,19H,1,13H2,2-7H3;1-5H;/q;;+2/t14-,16+,19-;;/m1../s1
InChIKeyQMWIAOURNFWDHK-MHFHIYQWSA-N
XLogP4.12
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 54.12
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 45277763?
The IUPAC name of CID 45277763 (CID 45277763) is not available.
What is the SMILES notation for CID 45277763?
The canonical SMILES for CID 45277763 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.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 45277763?
The InChIKey is QMWIAOURNFWDHK-MHFHIYQWSA-N. The full InChI is InChI=1S/C22H30NO6SSi.C5H5.Fe/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;1-2-4-5-3-1;/h8-12,14,16,19H,1,13H2,2-7H3;1-5H;/q;;+2/t14-,16+,19-;;/m1../s1.
What are the key properties of CID 45277763?
CID 45277763 has a molecular weight of 585.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277763 is sourced from PubChem (CID 45277763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).