(1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C20H38O3Si — CID 11002736

IUPAC(1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](OCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C20H38O3Si/c1-15(22-14-13-19(2,3)23-24(5,6)7)16-10-11-17-18(21)9-8-12-20(16,17)4/h15-17H,8-14H2,1-7H3/t15-,16+,17-,20+/m0/s1
InChIKeyKOKCWHXZUQQNAX-PFRQMTDMSA-N
MW354.61 g/mol
LogP5.20
Rot. Bonds7

About (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 11002736) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID11002736
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name(1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](OCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C20H38O3Si/c1-15(22-14-13-19(2,3)23-24(5,6)7)16-10-11-17-18(21)9-8-12-20(16,17)4/h15-17H,8-14H2,1-7H3/t15-,16+,17-,20+/m0/s1
InChIKeyKOKCWHXZUQQNAX-PFRQMTDMSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 11002736) is (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](OCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is KOKCWHXZUQQNAX-PFRQMTDMSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-15(22-14-13-19(2,3)23-24(5,6)7)16-10-11-17-18(21)9-8-12-20(16,17)4/h15-17H,8-14H2,1-7H3/t15-,16+,17-,20+/m0/s1.
What are the key properties of (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 354.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-7a-methyl-1-[(1S)-1-(3-methyl-3-trimethylsilyloxybutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 11002736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).