(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C24H44O3Si — CID 67681989

IUPAC(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(CC)(COC/C=C/C(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C24H44O3Si/c1-8-24(9-2,27-28(5,6)7)18-26-17-11-12-19(3)20-14-15-21-22(25)13-10-16-23(20,21)4/h11-12,19-21H,8-10,13-18H2,1-7H3/b12-11+/t19?,20-,21+,23-/m1/s1
InChIKeySRHIQUHBMWRYGI-QNWKBZDASA-N
MW408.70 g/mol
LogP6.39
Rot. Bonds10

About (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 67681989) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID67681989
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Name(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(CC)(COC/C=C/C(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C24H44O3Si/c1-8-24(9-2,27-28(5,6)7)18-26-17-11-12-19(3)20-14-15-21-22(25)13-10-16-23(20,21)4/h11-12,19-21H,8-10,13-18H2,1-7H3/b12-11+/t19?,20-,21+,23-/m1/s1
InChIKeySRHIQUHBMWRYGI-QNWKBZDASA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 56.39
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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Related Compounds

(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57111588
1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58673026
(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58221246
(1R,3aR,7aR)-7a-methyl-1-[(E,2R)-4-[4-(2-trimethylsilyloxypropan-2-yl)phenyl]but-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70303794
1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58672946
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 160694280
(1S)-7a-methyl-1-[2-methyl-1-(2-propyl-2-trimethylsilyloxypentoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67744321
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 12020618
(1R,3aR,7aR)-7a-methyl-1-[(1S)-1-[(2S,5S)-5-(2-trimethylsilyloxypropan-2-yl)oxolan-2-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 102429028
(1R,3aR,7aR)-1-[6-(difluoromethyl)-7,7-difluoro-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 174105723
(1R,7aR)-1-[(2R)-4-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]but-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 56974650

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 67681989) is (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC(CC)(COC/C=C/C(C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C.
What is the InChIKey of (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is SRHIQUHBMWRYGI-QNWKBZDASA-N. The full InChI is InChI=1S/C24H44O3Si/c1-8-24(9-2,27-28(5,6)7)18-26-17-11-12-19(3)20-14-15-21-22(25)13-10-16-23(20,21)4/h11-12,19-21H,8-10,13-18H2,1-7H3/b12-11+/t19?,20-,21+,23-/m1/s1.
What are the key properties of (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 408.70 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 67681989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).