(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-1,3,5,6-tetrahydro-2-benzofuran-4-one

C27H46O5Si — CID 11282996

About (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-1,3,5,6-tetrahydro-2-benzofuran-4-one

(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-1,3,5,6-tetrahydro-2-benzofuran-4-one (PubChem CID 11282996) has the molecular formula C27H46O5Si and a molecular weight of 478.75 g/mol. Its IUPAC name is (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-1,3,5,6-tetrahydro-2-benzofuran-4-one.

Molecular Properties

• Compound Name: (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-1,3,5,6-tetrahydro-2-benzofuran-4-one
• PubChem CID: 11282996
• Molecular Formula: C27H46O5Si
• Molecular Weight: 478.75 g/mol
• Exact Mass: 478.31
• IUPAC Name: (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-1,3,5,6-tetrahydro-2-benzofuran-4-one
• SMILES: C/C(=C\C1OCC2=C1C(=O)C[C@@H](C)[C@@]2(C)CCC1OCCO1)CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H46O5Si/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/h16,20,23-24H,9-15,17-18H2,1-8H3/b19-16+/t20-,23?,27-/m1/s1
• InChIKey: IBWWWQISFINUDW-CMAMOIFNSA-N
• XLogP: 6.20
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.75
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
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 (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-1,3,5,6-tetrahydro-2-benzofuran-4-one?

The IUPAC name of (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-1,3,5,6-tetrahydro-2-benzofuran-4-one (CID 11282996) is (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-1,3,5,6-tetrahydro-2-benzofuran-4-one.

What is the SMILES notation for (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-1,3,5,6-tetrahydro-2-benzofuran-4-one?

The canonical SMILES for (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-1,3,5,6-tetrahydro-2-benzofuran-4-one is C/C(=C\C1OCC2=C1C(=O)C[C@@H](C)[C@@]2(C)CCC1OCCO1)CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (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-1,3,5,6-tetrahydro-2-benzofuran-4-one?

The InChIKey is IBWWWQISFINUDW-CMAMOIFNSA-N. The full InChI is InChI=1S/C27H46O5Si/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/h16,20,23-24H,9-15,17-18H2,1-8H3/b19-16+/t20-,23?,27-/m1/s1.

What are the key properties of (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-1,3,5,6-tetrahydro-2-benzofuran-4-one?

(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-1,3,5,6-tetrahydro-2-benzofuran-4-one has a molecular weight of 478.75 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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-1,3,5,6-tetrahydro-2-benzofuran-4-one is sourced from PubChem (CID 11282996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).