3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol

C27H52O2Si — CID 10717812

About 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol

3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol (PubChem CID 10717812) has the molecular formula C27H52O2Si and a molecular weight of 436.80 g/mol. Its IUPAC name is 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
• PubChem CID: 10717812
• Molecular Formula: C27H52O2Si
• Molecular Weight: 436.80 g/mol
• Exact Mass: 436.37
• IUPAC Name: 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol
• SMILES: CC(C)[Si](OCC[C@@]1(C)[C@@H](C)CC=C2[C@@H]1CCC[C@]2(C)CCCO)(C(C)C)C(C)C
• InChI: InChI=1S/C27H52O2Si/c1-20(2)30(21(3)4,22(5)6)29-19-17-27(9)23(7)13-14-24-25(27)12-10-15-26(24,8)16-11-18-28/h14,20-23,25,28H,10-13,15-19H2,1-9H3/t23-,25-,26+,27-/m0/s1
• InChIKey: OUYGWQRWHAHXKM-HDLKCZAISA-N
• XLogP: 8.12
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.80
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?

The IUPAC name of 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol (CID 10717812) is 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol.

What is the SMILES notation for 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?

The canonical SMILES for 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol is CC(C)[Si](OCC[C@@]1(C)[C@@H](C)CC=C2[C@@H]1CCC[C@]2(C)CCCO)(C(C)C)C(C)C.

What is the InChIKey of 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?

The InChIKey is OUYGWQRWHAHXKM-HDLKCZAISA-N. The full InChI is InChI=1S/C27H52O2Si/c1-20(2)30(21(3)4,22(5)6)29-19-17-27(9)23(7)13-14-24-25(27)12-10-15-26(24,8)16-11-18-28/h14,20-23,25,28H,10-13,15-19H2,1-9H3/t23-,25-,26+,27-/m0/s1.

What are the key properties of 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol?

3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol has a molecular weight of 436.80 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4aR,5S,6S)-1,5,6-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]propan-1-ol is sourced from PubChem (CID 10717812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).