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

C26H44O4Si — CID 70401003

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

(3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 70401003) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

• Compound Name: (3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
• PubChem CID: 70401003
• Molecular Formula: C26H44O4Si
• Molecular Weight: 448.72 g/mol
• Exact Mass: 448.30
• IUPAC Name: (3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-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#CC1C2CC3(OCCO3)[C@H]2CC[C@H]1O)CC1CCCCC1
• InChI: InChI=1S/C26H44O4Si/c1-25(2,3)31(4,5)30-20(17-19-9-7-6-8-10-19)11-12-21-22-18-26(28-15-16-29-26)23(22)13-14-24(21)27/h19-24,27H,6-10,13-18H2,1-5H3/t20-,21?,22?,23+,24-/m1/s1
• InChIKey: RPMWZBFBHHFMLX-XCYMCMSUSA-N
• XLogP: 5.50
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.72
LogP ≤ 5	5.50
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 (3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?

The IUPAC name of (3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 70401003) is (3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

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

The canonical SMILES for (3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-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#CC1C2CC3(OCCO3)[C@H]2CC[C@H]1O)CC1CCCCC1.

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

The InChIKey is RPMWZBFBHHFMLX-XCYMCMSUSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-25(2,3)31(4,5)30-20(17-19-9-7-6-8-10-19)11-12-21-22-18-26(28-15-16-29-26)23(22)13-14-24(21)27/h19-24,27H,6-10,13-18H2,1-5H3/t20-,21?,22?,23+,24-/m1/s1.

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

(3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 448.72 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,6'S)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-1-ynyl]spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 70401003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).