(3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one

C24H40O2Si — CID 138980358

About (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one

(3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one (PubChem CID 138980358) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one.

Molecular Properties

• Compound Name: (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one
• PubChem CID: 138980358
• Molecular Formula: C24H40O2Si
• Molecular Weight: 388.67 g/mol
• Exact Mass: 388.28
• IUPAC Name: (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one
• SMILES: CC(C)C1=C2C3=CCCC(=O)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C24H40O2Si/c1-16(2)17-15-20(26-27(8,9)22(3,4)5)24(7)14-13-23(6)18(21(17)24)11-10-12-19(23)25/h11,16,20H,10,12-15H2,1-9H3/t20-,23-,24+/m1/s1
• InChIKey: QNZCPELAFTXXNT-HUVFLSCGSA-N
• XLogP: 6.83
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.67
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one?

The IUPAC name of (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one (CID 138980358) is (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one.

What is the SMILES notation for (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one?

The canonical SMILES for (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one is CC(C)C1=C2C3=CCCC(=O)[C@]3(C)CC[C@@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)C1.

What is the InChIKey of (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one?

The InChIKey is QNZCPELAFTXXNT-HUVFLSCGSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-16(2)17-15-20(26-27(8,9)22(3,4)5)24(7)14-13-23(6)18(21(17)24)11-10-12-19(23)25/h11,16,20H,10,12-15H2,1-9H3/t20-,23-,24+/m1/s1.

What are the key properties of (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one?

(3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one has a molecular weight of 388.67 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one is sourced from PubChem (CID 138980358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).