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

C21H36O2Si — CID 102064273

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

(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 102064273) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

• Compound Name: (4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
• PubChem CID: 102064273
• Molecular Formula: C21H36O2Si
• Molecular Weight: 348.60 g/mol
• Exact Mass: 348.25
• IUPAC Name: (4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
• SMILES: CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C
• InChI: InChI=1S/C21H36O2Si/c1-14(2)17-13-21(7)15(3)19(11-10-16(21)12-18(17)22)23-24(8,9)20(4,5)6/h12,15,19H,10-11,13H2,1-9H3/t15-,19+,21+/m0/s1
• InChIKey: RLVMLCYUPFCTRX-NYSBEXSLSA-N
• XLogP: 6.05
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.60
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 102064273) is (4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

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

The canonical SMILES for (4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one is CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C.

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

The InChIKey is RLVMLCYUPFCTRX-NYSBEXSLSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-14(2)17-13-21(7)15(3)19(11-10-16(21)12-18(17)22)23-24(8,9)20(4,5)6/h12,15,19H,10-11,13H2,1-9H3/t15-,19+,21+/m0/s1.

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

(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 348.60 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 102064273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).