(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one

C21H39IO3Si — CID 140658606

About (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one

(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one (PubChem CID 140658606) has the molecular formula C21H39IO3Si and a molecular weight of 494.53 g/mol. Its IUPAC name is (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

• Compound Name: (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one
• PubChem CID: 140658606
• Molecular Formula: C21H39IO3Si
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.17
• IUPAC Name: (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one
• SMILES: C[C@H]1C/C=C\C[C@H]([C@@H](C)CI)OC(=O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H39IO3Si/c1-16-11-8-9-12-18(17(2)15-22)24-20(23)14-10-13-19(16)25-26(6,7)21(3,4)5/h8-9,16-19H,10-15H2,1-7H3/b9-8-/t16-,17-,18+,19-/m0/s1
• InChIKey: VAYIESPUTOWMMB-QDRTXVNESA-N
• XLogP: 6.52
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one?

The IUPAC name of (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one (CID 140658606) is (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one.

What is the SMILES notation for (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one?

The canonical SMILES for (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one is C[C@H]1C/C=C\C[C@H]([C@@H](C)CI)OC(=O)CCC[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one?

The InChIKey is VAYIESPUTOWMMB-QDRTXVNESA-N. The full InChI is InChI=1S/C21H39IO3Si/c1-16-11-8-9-12-18(17(2)15-22)24-20(23)14-10-13-19(16)25-26(6,7)21(3,4)5/h8-9,16-19H,10-15H2,1-7H3/b9-8-/t16-,17-,18+,19-/m0/s1.

What are the key properties of (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one?

(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one has a molecular weight of 494.53 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-1-iodopropan-2-yl]-7-methyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 140658606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).