(4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one

C25H44O2Si — CID 101211897

About (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one

(4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one (PubChem CID 101211897) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one.

Molecular Properties

• Compound Name: (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one
• PubChem CID: 101211897
• Molecular Formula: C25H44O2Si
• Molecular Weight: 404.71 g/mol
• Exact Mass: 404.31
• IUPAC Name: (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one
• SMILES: CC1=CCC[C@@H]2[C@]1(C)C(=O)C=C(C)[C@@]2(C)CCO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C25H44O2Si/c1-17(2)28(18(3)4,19(5)6)27-15-14-24(9)21(8)16-23(26)25(10)20(7)12-11-13-22(24)25/h12,16-19,22H,11,13-15H2,1-10H3/t22-,24+,25+/m0/s1
• InChIKey: FRLSFRKDQJBKMN-ICDZXHCJSA-N
• XLogP: 7.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.71
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
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 (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one?

The IUPAC name of (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one (CID 101211897) is (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one.

What is the SMILES notation for (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one?

The canonical SMILES for (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one is CC1=CCC[C@@H]2[C@]1(C)C(=O)C=C(C)[C@@]2(C)CCO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one?

The InChIKey is FRLSFRKDQJBKMN-ICDZXHCJSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-17(2)28(18(3)4,19(5)6)27-15-14-24(9)21(8)16-23(26)25(10)20(7)12-11-13-22(24)25/h12,16-19,22H,11,13-15H2,1-10H3/t22-,24+,25+/m0/s1.

What are the key properties of (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one?

(4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one has a molecular weight of 404.71 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,8aS)-3,4,8,8a-tetramethyl-4-[2-tri(propan-2-yl)silyloxyethyl]-5,6-dihydro-4aH-naphthalen-1-one is sourced from PubChem (CID 101211897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).