(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol

C26H46O3Si — CID 10598978

About (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol

(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol (PubChem CID 10598978) has the molecular formula C26H46O3Si and a molecular weight of 434.74 g/mol. Its IUPAC name is (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol.

Molecular Properties

• Compound Name: (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol
• PubChem CID: 10598978
• Molecular Formula: C26H46O3Si
• Molecular Weight: 434.74 g/mol
• Exact Mass: 434.32
• IUPAC Name: (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol
• SMILES: CC(C)C1=C2[C@@H]3C=CC(O)(CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1
• InChI: InChI=1S/C26H46O3Si/c1-18(2)19-10-12-24(6)14-15-25(7)20(22(19)24)11-13-26(28,17-27)16-21(25)29-30(8,9)23(3,4)5/h11,13,18,20-21,27-28H,10,12,14-17H2,1-9H3/t20-,21+,24+,25+,26?/m0/s1
• InChIKey: DBDOFGLQRBGJLG-HEEVBUDTSA-N
• XLogP: 6.23
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• 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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol?

The IUPAC name of (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol (CID 10598978) is (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol.

What is the SMILES notation for (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol?

The canonical SMILES for (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol is CC(C)C1=C2[C@@H]3C=CC(O)(CO)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)CC1.

What is the InChIKey of (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol?

The InChIKey is DBDOFGLQRBGJLG-HEEVBUDTSA-N. The full InChI is InChI=1S/C26H46O3Si/c1-18(2)19-10-12-24(6)14-15-25(7)20(22(19)24)11-13-26(28,17-27)16-21(25)29-30(8,9)23(3,4)5/h11,13,18,20-21,27-28H,10,12,14-17H2,1-9H3/t20-,21+,24+,25+,26?/m0/s1.

What are the key properties of (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol?

(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol has a molecular weight of 434.74 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol is sourced from PubChem (CID 10598978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).