(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol

C31H52O5Si2 — CID 139616242

About (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol (PubChem CID 139616242) has the molecular formula C31H52O5Si2 and a molecular weight of 560.92 g/mol. Its IUPAC name is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol.

Molecular Properties

• Compound Name: (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol
• PubChem CID: 139616242
• Molecular Formula: C31H52O5Si2
• Molecular Weight: 560.92 g/mol
• Exact Mass: 560.34
• IUPAC Name: (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol
• SMILES: C#CCC1(O)C(C#C/C(C)=C\COC2CCCCO2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H52O5Si2/c1-13-20-31(32)25(18-17-24(2)19-22-34-27-16-14-15-21-33-27)23-26(35-37(9,10)29(3,4)5)28(31)36-38(11,12)30(6,7)8/h1,19,23,26-28,32H,14-16,20-22H2,2-12H3/b24-19-/t26-,27?,28+,31?/m1/s1
• InChIKey: ALKRAJODUMZYNJ-LWSWXHAOSA-N
• XLogP: 6.95
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.92
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol?

The IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol (CID 139616242) is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol.

What is the SMILES notation for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol?

The canonical SMILES for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol is C#CCC1(O)C(C#C/C(C)=C\COC2CCCCO2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol?

The InChIKey is ALKRAJODUMZYNJ-LWSWXHAOSA-N. The full InChI is InChI=1S/C31H52O5Si2/c1-13-20-31(32)25(18-17-24(2)19-22-34-27-16-14-15-21-33-27)23-26(35-37(9,10)29(3,4)5)28(31)36-38(11,12)30(6,7)8/h1,19,23,26-28,32H,14-16,20-22H2,2-12H3/b24-19-/t26-,27?,28+,31?/m1/s1.

What are the key properties of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol?

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol has a molecular weight of 560.92 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol is sourced from PubChem (CID 139616242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).