(1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C25H42O4Si — CID 70400728

About (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 70400728) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

• Compound Name: (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
• PubChem CID: 70400728
• Molecular Formula: C25H42O4Si
• Molecular Weight: 434.69 g/mol
• Exact Mass: 434.29
• IUPAC Name: (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](C#C[C@@]1(O)CC[C@H]2[C@@H](CC23OCCO3)C1)CC1CCCC1
• InChI: InChI=1S/C25H42O4Si/c1-23(2,3)30(4,5)29-21(16-19-8-6-7-9-19)10-12-24(26)13-11-22-20(17-24)18-25(22)27-14-15-28-25/h19-22,26H,6-9,11,13-18H2,1-5H3/t20-,21-,22+,24-/m1/s1
• InChIKey: BZJTYPFRNZGCNE-PIATZUFCSA-N
• XLogP: 5.25
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.69
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?

The IUPAC name of (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 70400728) is (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

What is the SMILES notation for (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?

The canonical SMILES for (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CC(C)(C)[Si](C)(C)O[C@H](C#C[C@@]1(O)CC[C@H]2[C@@H](CC23OCCO3)C1)CC1CCCC1.

What is the InChIKey of (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?

The InChIKey is BZJTYPFRNZGCNE-PIATZUFCSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-23(2,3)30(4,5)29-21(16-19-8-6-7-9-19)10-12-24(26)13-11-22-20(17-24)18-25(22)27-14-15-28-25/h19-22,26H,6-9,11,13-18H2,1-5H3/t20-,21-,22+,24-/m1/s1.

What are the key properties of (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?

(1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 434.69 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3'R,6'S)-3'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 70400728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).