methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate

C22H42O3Si — CID 46187895

About methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate

methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate (PubChem CID 46187895) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate
• PubChem CID: 46187895
• Molecular Formula: C22H42O3Si
• Molecular Weight: 382.66 g/mol
• Exact Mass: 382.29
• IUPAC Name: methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate
• SMILES: COC(=O)CC(C)(C)CC[C@H]1C=CC[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C22H42O3Si/c1-16(2)26(17(3)4,18(5)6)25-20-12-10-11-19(20)13-14-22(7,8)15-21(23)24-9/h10-11,16-20H,12-15H2,1-9H3/t19-,20+/m1/s1
• InChIKey: SVFALIMEWXEBQK-UXHICEINSA-N
• XLogP: 6.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.66
LogP ≤ 5	6.49
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 methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate?

The IUPAC name of methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate (CID 46187895) is methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate.

What is the SMILES notation for methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate?

The canonical SMILES for methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate is COC(=O)CC(C)(C)CC[C@H]1C=CC[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate?

The InChIKey is SVFALIMEWXEBQK-UXHICEINSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-16(2)26(17(3)4,18(5)6)25-20-12-10-11-19(20)13-14-22(7,8)15-21(23)24-9/h10-11,16-20H,12-15H2,1-9H3/t19-,20+/m1/s1.

What are the key properties of methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate?

methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate has a molecular weight of 382.66 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,3-dimethyl-5-[(1S,5S)-5-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]pentanoate is sourced from PubChem (CID 46187895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).