(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C22H42O2Si — CID 58907925

IUPAC(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C22H42O2Si/c1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22+/m0/s1
InChIKeyHFIXTFGXJPLNRB-LMVRJCEZSA-N
MW366.66 g/mol
LogP6.60
Rot. Bonds7

About (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 58907925) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID58907925
Molecular FormulaC22H42O2Si
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C22H42O2Si/c1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22+/m0/s1
InChIKeyHFIXTFGXJPLNRB-LMVRJCEZSA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 58907925) is (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-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-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@@H](CCCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is HFIXTFGXJPLNRB-LMVRJCEZSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-17(11-8-9-16-24-25(6,7)21(2,3)4)18-13-14-19-20(23)12-10-15-22(18,19)5/h17-19H,8-16H2,1-7H3/t17-,18+,19-,22+/m0/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 366.66 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 58907925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).