(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C23H42O4Si — CID 127054606

About (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 127054606) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

• Compound Name: (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
• PubChem CID: 127054606
• Molecular Formula: C23H42O4Si
• Molecular Weight: 410.67 g/mol
• Exact Mass: 410.29
• IUPAC Name: (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
• SMILES: CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12
• InChI: InChI=1S/C23H42O4Si/c1-21(2,3)28(7,8)27-19-11-12-23(6)16(15-20-25-13-14-26-20)17(24)9-10-18(23)22(19,4)5/h16,18-20H,9-15H2,1-8H3/t16-,18-,19-,23+/m0/s1
• InChIKey: MQFALGBRMCZBML-YRAONVGVSA-N
• XLogP: 5.56
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?

The IUPAC name of (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 127054606) is (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

What is the SMILES notation for (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?

The canonical SMILES for (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@H](CC3OCCO3)C(=O)CC[C@@H]12.

What is the InChIKey of (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?

The InChIKey is MQFALGBRMCZBML-YRAONVGVSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-21(2,3)28(7,8)27-19-11-12-23(6)16(15-20-25-13-14-26-20)17(24)9-10-18(23)22(19,4)5/h16,18-20H,9-15H2,1-8H3/t16-,18-,19-,23+/m0/s1.

What are the key properties of (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?

(1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 410.67 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 127054606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).