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

C25H44O2Si — CID 57106106

IUPAC(1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C1)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C25H44O2Si/c1-18(20-11-12-21-22(26)10-9-14-25(20,21)6)16-19-13-15-24(5,17-19)27-28(7,8)23(2,3)4/h13,15,18-21H,9-12,14,16-17H2,1-8H3/t18-,19+,20-,21?,24-,25-/m1/s1
InChIKeyIESLDIWSAZKNBK-BYWVZMJUSA-N
MW404.71 g/mol
LogP7.15
Rot. Bonds5

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

(1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 57106106) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID57106106
Molecular FormulaC25H44O2Si
Molecular Weight404.71 g/mol
Exact Mass404.31
IUPAC Name(1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C1)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C25H44O2Si/c1-18(20-11-12-21-22(26)10-9-14-25(20,21)6)16-19-13-15-24(5,17-19)27-28(7,8)23(2,3)4/h13,15,18-21H,9-12,14,16-17H2,1-8H3/t18-,19+,20-,21?,24-,25-/m1/s1
InChIKeyIESLDIWSAZKNBK-BYWVZMJUSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 57106106) is (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C[C@H](C[C@@H]1C=C[C@@](C)(O[Si](C)(C)C(C)(C)C)C1)[C@H]1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is IESLDIWSAZKNBK-BYWVZMJUSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-18(20-11-12-21-22(26)10-9-14-25(20,21)6)16-19-13-15-24(5,17-19)27-28(7,8)23(2,3)4/h13,15,18-21H,9-12,14,16-17H2,1-8H3/t18-,19+,20-,21?,24-,25-/m1/s1.
What are the key properties of (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 404.71 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-1-[(2R)-1-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 57106106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).