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

C20H36O3Si — CID 51003077

IUPAC[(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-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)CC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C20H36O3Si/c1-14-9-10-17-19(3,4)18(23-24(6,7)8)11-12-20(17,5)16(14)13-22-15(2)21/h16-18H,1,9-13H2,2-8H3/t16-,17-,18-,20+/m0/s1
InChIKeyJCPDSODGWHCVGF-CGBFIWBNSA-N
MW352.59 g/mol
LogP5.18
Rot. Bonds4

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

[(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (PubChem CID 51003077) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
PubChem CID51003077
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name[(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-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)CC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C20H36O3Si/c1-14-9-10-17-19(3,4)18(23-24(6,7)8)11-12-20(17,5)16(14)13-22-15(2)21/h16-18H,1,9-13H2,2-8H3/t16-,17-,18-,20+/m0/s1
InChIKeyJCPDSODGWHCVGF-CGBFIWBNSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.18
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'}

Analyze [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (CID 51003077) is [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-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)CC[C@]2(C)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The InChIKey is JCPDSODGWHCVGF-CGBFIWBNSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-14-9-10-17-19(3,4)18(23-24(6,7)8)11-12-20(17,5)16(14)13-22-15(2)21/h16-18H,1,9-13H2,2-8H3/t16-,17-,18-,20+/m0/s1.
What are the key properties of [(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
[(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate has a molecular weight of 352.59 g/mol, XLogP of 5.18, 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)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 51003077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).