(1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol

C25H44O3Si — CID 11154376

About (1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol

(1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol (PubChem CID 11154376) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol.

Molecular Properties

• Compound Name: (1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol
• PubChem CID: 11154376
• Molecular Formula: C25H44O3Si
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.31
• IUPAC Name: (1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol
• SMILES: C=C(C)[C@@H]1[C@@H]2[C@H](C(C)=C[C@H]1O)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[C@H]2C(=C)C
• InChI: InChI=1S/C25H44O3Si/c1-14(2)22-20(26)12-19(11)23-21(28-25(15(3)4)24(22)23)13-27-29(16(5)6,17(7)8)18(9)10/h12,16-18,20-26H,1,3,13H2,2,4-11H3/t20-,21-,22+,23-,24-,25+/m1/s1
• InChIKey: ICUDWCJYLJKSMP-YHYVJRSVSA-N
• XLogP: 6.27
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• 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	6.27
H-Bond Donors ≤ 5	1
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 (1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol?

The IUPAC name of (1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol (CID 11154376) is (1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol.

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

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

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

The InChIKey is ICUDWCJYLJKSMP-YHYVJRSVSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-14(2)22-20(26)12-19(11)23-21(28-25(15(3)4)24(22)23)13-27-29(16(5)6,17(7)8)18(9)10/h12,16-18,20-26H,1,3,13H2,2,4-11H3/t20-,21-,22+,23-,24-,25+/m1/s1.

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

(1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol has a molecular weight of 420.71 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,4S,5R,7aR)-7-methyl-3,4-bis(prop-1-en-2-yl)-1-[tri(propan-2-yl)silyloxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-ol is sourced from PubChem (CID 11154376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).