1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one

C23H44O3Si — CID 11429395

About 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one

1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one (PubChem CID 11429395) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one
• PubChem CID: 11429395
• Molecular Formula: C23H44O3Si
• Molecular Weight: 396.69 g/mol
• Exact Mass: 396.31
• IUPAC Name: 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one
• SMILES: CC(=O)C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
• InChI: InChI=1S/C23H44O3Si/c1-17(2)11-10-12-21(26-27(8,9)23(5,6)7)16-20-14-13-18(3)22(25-20)15-19(4)24/h10,12,17-18,20-22H,11,13-16H2,1-9H3/b12-10+/t18-,20-,21-,22+/m0/s1
• InChIKey: BFSFBXSMXYJNOD-BTVGIPLVSA-N
• XLogP: 6.53
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.69
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one?

The IUPAC name of 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one (CID 11429395) is 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one.

What is the SMILES notation for 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one?

The canonical SMILES for 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one is CC(=O)C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C.

What is the InChIKey of 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one?

The InChIKey is BFSFBXSMXYJNOD-BTVGIPLVSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-17(2)11-10-12-21(26-27(8,9)23(5,6)7)16-20-14-13-18(3)22(25-20)15-19(4)24/h10,12,17-18,20-22H,11,13-16H2,1-9H3/b12-10+/t18-,20-,21-,22+/m0/s1.

What are the key properties of 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one?

1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one has a molecular weight of 396.69 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]propan-2-one is sourced from PubChem (CID 11429395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).