(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol

C29H50O3Si — CID 11167422

About (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol

(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol (PubChem CID 11167422) has the molecular formula C29H50O3Si and a molecular weight of 474.80 g/mol. Its IUPAC name is (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol.

Molecular Properties

• Compound Name: (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
• PubChem CID: 11167422
• Molecular Formula: C29H50O3Si
• Molecular Weight: 474.80 g/mol
• Exact Mass: 474.35
• IUPAC Name: (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
• SMILES: C#CC[C@H]1O[C@@H](/C(C)=C\CCO)[C@@H]2[C@@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC=C(C)[C@@H]21
• InChI: InChI=1S/C29H50O3Si/c1-11-13-26-27-22(8)15-16-25(28(27)29(32-26)23(9)14-12-17-30)24(10)18-31-33(19(2)3,20(4)5)21(6)7/h1,14-15,19-21,24-30H,12-13,16-18H2,2-10H3/b23-14-/t24-,25-,26-,27-,28-,29+/m1/s1
• InChIKey: COAIMHWTVZUZEF-KFYQKNIOSA-N
• XLogP: 7.13
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.80
LogP ≤ 5	7.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol?

The IUPAC name of (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol (CID 11167422) is (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol.

What is the SMILES notation for (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol?

The canonical SMILES for (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol is C#CC[C@H]1O[C@@H](/C(C)=C\CCO)[C@@H]2[C@@H]([C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)CC=C(C)[C@@H]21.

What is the InChIKey of (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol?

The InChIKey is COAIMHWTVZUZEF-KFYQKNIOSA-N. The full InChI is InChI=1S/C29H50O3Si/c1-11-13-26-27-22(8)15-16-25(28(27)29(32-26)23(9)14-12-17-30)24(10)18-31-33(19(2)3,20(4)5)21(6)7/h1,14-15,19-21,24-30H,12-13,16-18H2,2-10H3/b23-14-/t24-,25-,26-,27-,28-,29+/m1/s1.

What are the key properties of (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol?

(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol has a molecular weight of 474.80 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-3-prop-2-ynyl-7-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol is sourced from PubChem (CID 11167422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).