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

C20H36O4S — CID 18736975

IUPAC1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(OCCCCS(=O)(=O)C(C)(C)C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C20H36O4S/c1-15(24-13-6-7-14-25(22,23)19(2,3)4)16-10-11-17-18(21)9-8-12-20(16,17)5/h15-17H,6-14H2,1-5H3
InChIKeyIYCUSPHMWATCOJ-UHFFFAOYSA-N
MW372.57 g/mol
LogP4.17
Rot. Bonds7

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

1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 18736975) has the molecular formula C20H36O4S and a molecular weight of 372.57 g/mol. Its IUPAC name is 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID18736975
Molecular FormulaC20H36O4S
Molecular Weight372.57 g/mol
Exact Mass372.23
IUPAC Name1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(OCCCCS(=O)(=O)C(C)(C)C)C1CCC2C(=O)CCCC21C
InChIInChI=1S/C20H36O4S/c1-15(24-13-6-7-14-25(22,23)19(2,3)4)16-10-11-17-18(21)9-8-12-20(16,17)5/h15-17H,6-14H2,1-5H3
InChIKeyIYCUSPHMWATCOJ-UHFFFAOYSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90731744
1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 77399219
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(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
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(7aR)-1-(1,1-dimethoxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 171037022
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59153470
(1S,3aS,7aR)-3a-hydroxy-7a-methyl-1-[(1R)-1-(3-methylsulfonylpropoxy)ethyl]-1,2,3,5,6,7-hexahydroinden-4-one
CID 142019814
(1S,3aR,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 124563609

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 18736975) is 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(OCCCCS(=O)(=O)C(C)(C)C)C1CCC2C(=O)CCCC21C.
What is the InChIKey of 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is IYCUSPHMWATCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4S/c1-15(24-13-6-7-14-25(22,23)19(2,3)4)16-10-11-17-18(21)9-8-12-20(16,17)5/h15-17H,6-14H2,1-5H3.
What are the key properties of 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 372.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylsulfonylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 18736975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).