(4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol

C27H48O5Si — CID 11167554

About (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol

(4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol (PubChem CID 11167554) has the molecular formula C27H48O5Si and a molecular weight of 480.76 g/mol. Its IUPAC name is (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol.

Molecular Properties

• Compound Name: (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol
• PubChem CID: 11167554
• Molecular Formula: C27H48O5Si
• Molecular Weight: 480.76 g/mol
• Exact Mass: 480.33
• IUPAC Name: (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol
• SMILES: C/C(=C\C1OCC2=C1[C@@H](O)C[C@@H](C)[C@@]2(C)CCC1OCCO1)CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H48O5Si/c1-19(10-9-13-32-33(7,8)26(3,4)5)16-23-25-21(18-31-23)27(6,20(2)17-22(25)28)12-11-24-29-14-15-30-24/h16,20,22-24,28H,9-15,17-18H2,1-8H3/b19-16+/t20-,22+,23?,27-/m1/s1
• InChIKey: FJVMNYOJIYIQRI-VLIAAPRISA-N
• XLogP: 5.99
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.76
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol?

The IUPAC name of (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol (CID 11167554) is (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol.

What is the SMILES notation for (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol?

The canonical SMILES for (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol is C/C(=C\C1OCC2=C1[C@@H](O)C[C@@H](C)[C@@]2(C)CCC1OCCO1)CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol?

The InChIKey is FJVMNYOJIYIQRI-VLIAAPRISA-N. The full InChI is InChI=1S/C27H48O5Si/c1-19(10-9-13-32-33(7,8)26(3,4)5)16-23-25-21(18-31-23)27(6,20(2)17-22(25)28)12-11-24-29-14-15-30-24/h16,20,22-24,28H,9-15,17-18H2,1-8H3/b19-16+/t20-,22+,23?,27-/m1/s1.

What are the key properties of (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol?

(4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol has a molecular weight of 480.76 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydro-1H-2-benzofuran-4-ol is sourced from PubChem (CID 11167554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).