(1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

C25H44O3Si — CID 11327626

About (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

(1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 11327626) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

• Compound Name: (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
• PubChem CID: 11327626
• Molecular Formula: C25H44O3Si
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.31
• IUPAC Name: (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
• SMILES: C=C(C)[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)C2=C(C)C(=O)C[C@H](C(C)C)[C@H]21
• InChI: InChI=1S/C25H44O3Si/c1-14(2)20-12-21(26)19(11)23-22(28-25(15(3)4)24(20)23)13-27-29(16(5)6,17(7)8)18(9)10/h14,16-18,20,22,24-25H,3,12-13H2,1-2,4-11H3/t20-,22-,24-,25+/m1/s1
• InChIKey: NQWBTUOZDCCKSO-ZUUNWQIRSA-N
• XLogP: 6.70
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.71
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?

The IUPAC name of (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (CID 11327626) is (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.

What is the SMILES notation for (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?

The canonical SMILES for (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is C=C(C)[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)C2=C(C)C(=O)C[C@H](C(C)C)[C@H]21.

What is the InChIKey of (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?

The InChIKey is NQWBTUOZDCCKSO-ZUUNWQIRSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-14(2)20-12-21(26)19(11)23-22(28-25(15(3)4)24(20)23)13-27-29(16(5)6,17(7)8)18(9)10/h14,16-18,20,22,24-25H,3,12-13H2,1-2,4-11H3/t20-,22-,24-,25+/m1/s1.

What are the key properties of (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?

(1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 420.71 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 11327626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).