3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate

C24H44O3Si — CID 46216956

IUPAC3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate
SMILESC=C1CCC[C@]2(C)[C@@H](C)CC[C@@H](O[Si](CC)(CC)CC)[C@]12CCCOC(C)=O
InChIInChI=1S/C24H44O3Si/c1-8-28(9-2,10-3)27-22-15-14-19(4)23(7)16-11-13-20(5)24(22,23)17-12-18-26-21(6)25/h19,22H,5,8-18H2,1-4,6-7H3/t19-,22+,23+,24-/m0/s1
InChIKeyOHTPSMJUTFRAHA-QVGHQYEOSA-N
MW408.70 g/mol
LogP6.88
Rot. Bonds9

About 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate

3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate (PubChem CID 46216956) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate.

Molecular Properties

Compound Name3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate
PubChem CID46216956
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Name3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate
SMILESC=C1CCC[C@]2(C)[C@@H](C)CC[C@@H](O[Si](CC)(CC)CC)[C@]12CCCOC(C)=O
InChIInChI=1S/C24H44O3Si/c1-8-28(9-2,10-3)27-22-15-14-19(4)23(7)16-11-13-20(5)24(22,23)17-12-18-26-21(6)25/h19,22H,5,8-18H2,1-4,6-7H3/t19-,22+,23+,24-/m0/s1
InChIKeyOHTPSMJUTFRAHA-QVGHQYEOSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate?
The IUPAC name of 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate (CID 46216956) is 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate.
What is the SMILES notation for 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate?
The canonical SMILES for 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate is C=C1CCC[C@]2(C)[C@@H](C)CC[C@@H](O[Si](CC)(CC)CC)[C@]12CCCOC(C)=O.
What is the InChIKey of 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate?
The InChIKey is OHTPSMJUTFRAHA-QVGHQYEOSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-8-28(9-2,10-3)27-22-15-14-19(4)23(7)16-11-13-20(5)24(22,23)17-12-18-26-21(6)25/h19,22H,5,8-18H2,1-4,6-7H3/t19-,22+,23+,24-/m0/s1.
What are the key properties of 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate?
3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate has a molecular weight of 408.70 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate is sourced from PubChem (CID 46216956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).