(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol

C26H46O3Si — CID 11396404

About (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol

(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol (PubChem CID 11396404) has the molecular formula C26H46O3Si and a molecular weight of 434.74 g/mol. Its IUPAC name is (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol.

Molecular Properties

• Compound Name: (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
• PubChem CID: 11396404
• Molecular Formula: C26H46O3Si
• Molecular Weight: 434.74 g/mol
• Exact Mass: 434.32
• IUPAC Name: (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H](C(C)C)[C@@]2(C)CC[C@]3(C)CC[C@H](O)C(CO)=C3C=C12
• InChI: InChI=1S/C26H46O3Si/c1-8-30(9-2,10-3)29-24-16-20(18(4)5)26(7)14-13-25(6)12-11-23(28)19(17-27)21(25)15-22(24)26/h15,18,20,23-24,27-28H,8-14,16-17H2,1-7H3/t20-,23+,24+,25+,26-/m1/s1
• InChIKey: KDUTTYOHLZBIRO-PBNVCZMESA-N
• XLogP: 6.23
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.74
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol?

The IUPAC name of (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol (CID 11396404) is (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol.

What is the SMILES notation for (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol?

The canonical SMILES for (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol is CC[Si](CC)(CC)O[C@H]1C[C@H](C(C)C)[C@@]2(C)CC[C@]3(C)CC[C@H](O)C(CO)=C3C=C12.

What is the InChIKey of (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol?

The InChIKey is KDUTTYOHLZBIRO-PBNVCZMESA-N. The full InChI is InChI=1S/C26H46O3Si/c1-8-30(9-2,10-3)29-24-16-20(18(4)5)26(7)14-13-25(6)12-11-23(28)19(17-27)21(25)15-22(24)26/h15,18,20,23-24,27-28H,8-14,16-17H2,1-7H3/t20-,23+,24+,25+,26-/m1/s1.

What are the key properties of (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol?

(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol has a molecular weight of 434.74 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1-triethylsilyloxy-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol is sourced from PubChem (CID 11396404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).