[(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate

C23H42O3Si — CID 51003078

IUPAC[(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C23H42O3Si/c1-16-11-12-19-22(6,7)20(26-27(9,10)21(3,4)5)13-14-23(19,8)18(16)15-25-17(2)24/h18-20H,1,11-15H2,2-10H3/t18-,19-,20-,23+/m0/s1
InChIKeyQUQYRZIQWUGKBN-IHFIDZABSA-N
MW394.67 g/mol
LogP6.35
Rot. Bonds4

About [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate

[(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (PubChem CID 51003078) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
PubChem CID51003078
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name[(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C23H42O3Si/c1-16-11-12-19-22(6,7)20(26-27(9,10)21(3,4)5)13-14-23(19,8)18(16)15-25-17(2)24/h18-20H,1,11-15H2,2-10H3/t18-,19-,20-,23+/m0/s1
InChIKeyQUQYRZIQWUGKBN-IHFIDZABSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (CID 51003078) is [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is C=C1CC[C@H]2C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The InChIKey is QUQYRZIQWUGKBN-IHFIDZABSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-16-11-12-19-22(6,7)20(26-27(9,10)21(3,4)5)13-14-23(19,8)18(16)15-25-17(2)24/h18-20H,1,11-15H2,2-10H3/t18-,19-,20-,23+/m0/s1.
What are the key properties of [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
[(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate has a molecular weight of 394.67 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 51003078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).