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

C23H44O3Si — CID 15231830

IUPAC(1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(CC)(CCCO[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C23H44O3Si/c1-8-23(9-2,26-27(5,6)7)16-11-17-25-18(3)19-13-14-20-21(24)12-10-15-22(19,20)4/h18-20H,8-17H2,1-7H3/t18-,19-,20+,22-/m1/s1
InChIKeySUSRKWAOIQTRRS-XWSHUIEDSA-N
MW396.69 g/mol
LogP6.37
Rot. Bonds10

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

(1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 15231830) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID15231830
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name(1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(CC)(CCCO[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C23H44O3Si/c1-8-23(9-2,26-27(5,6)7)16-11-17-25-18(3)19-13-14-20-21(24)12-10-15-22(19,20)4/h18-20H,8-17H2,1-7H3/t18-,19-,20+,22-/m1/s1
InChIKeySUSRKWAOIQTRRS-XWSHUIEDSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.37
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 15231830) is (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C.
What is the InChIKey of (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is SUSRKWAOIQTRRS-XWSHUIEDSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-8-23(9-2,26-27(5,6)7)16-11-17-25-18(3)19-13-14-20-21(24)12-10-15-22(19,20)4/h18-20H,8-17H2,1-7H3/t18-,19-,20+,22-/m1/s1.
What are the key properties of (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 396.69 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-1-[(1R)-1-(4-ethyl-4-trimethylsilyloxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 15231830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).