ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate

C21H40O4Si — CID 53362986

About ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate

ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate (PubChem CID 53362986) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
• PubChem CID: 53362986
• Molecular Formula: C21H40O4Si
• Molecular Weight: 384.63 g/mol
• Exact Mass: 384.27
• IUPAC Name: ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
• SMILES: CCOC(=O)/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC[C@@H]1CO
• InChI: InChI=1S/C21H40O4Si/c1-8-24-21(23)13-12-20(19-11-9-10-18(19)14-22)25-26(15(2)3,16(4)5)17(6)7/h12-13,15-20,22H,8-11,14H2,1-7H3/b13-12+/t18-,19-,20-/m1/s1
• InChIKey: QVWZGTRLQNCDMR-YRTPNZHLSA-N
• XLogP: 5.07
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?

The IUPAC name of ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate (CID 53362986) is ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate.

What is the SMILES notation for ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?

The canonical SMILES for ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate is CCOC(=O)/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC[C@@H]1CO.

What is the InChIKey of ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?

The InChIKey is QVWZGTRLQNCDMR-YRTPNZHLSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-8-24-21(23)13-12-20(19-11-9-10-18(19)14-22)25-26(15(2)3,16(4)5)17(6)7/h12-13,15-20,22H,8-11,14H2,1-7H3/b13-12+/t18-,19-,20-/m1/s1.

What are the key properties of ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?

ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate has a molecular weight of 384.63 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-4-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate is sourced from PubChem (CID 53362986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).