(3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one

C22H42O3Si — CID 11974402

About (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one

(3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one (PubChem CID 11974402) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one
• PubChem CID: 11974402
• Molecular Formula: C22H42O3Si
• Molecular Weight: 382.66 g/mol
• Exact Mass: 382.29
• IUPAC Name: (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one
• SMILES: C/C=C/CC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H42O3Si/c1-8-10-12-14-16-19-20(24-21(19)23)17-18(15-13-11-9-2)25-26(6,7)22(3,4)5/h9,11,18-20H,8,10,12-17H2,1-7H3/b11-9+/t18-,19+,20+/m1/s1
• InChIKey: RYSHSUVMYDRMQS-GEBLETALSA-N
• XLogP: 6.64
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.66
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one?

The IUPAC name of (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one (CID 11974402) is (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one.

What is the SMILES notation for (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one?

The canonical SMILES for (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one is C/C=C/CC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one?

The InChIKey is RYSHSUVMYDRMQS-GEBLETALSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-8-10-12-14-16-19-20(24-21(19)23)17-18(15-13-11-9-2)25-26(6,7)22(3,4)5/h9,11,18-20H,8,10,12-17H2,1-7H3/b11-9+/t18-,19+,20+/m1/s1.

What are the key properties of (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one?

(3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one has a molecular weight of 382.66 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxyhept-5-enyl]-3-hexyloxetan-2-one is sourced from PubChem (CID 11974402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).