(1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C23H42O3Si — CID 14865508

IUPAC(1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CCC2=C(CCCO[Si](C)(C)C(C)(C)C)C(=O)CC[C@@]21C
InChIInChI=1S/C23H42O3Si/c1-21(2,3)26-20-13-12-18-17(19(24)14-15-23(18,20)7)11-10-16-25-27(8,9)22(4,5)6/h20H,10-16H2,1-9H3/t20-,23-/m0/s1
InChIKeyFAYTUNWWVIAAJE-REWPJTCUSA-N
MW394.67 g/mol
LogP6.43
Rot. Bonds6

About (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 14865508) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID14865508
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name(1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CCC2=C(CCCO[Si](C)(C)C(C)(C)C)C(=O)CC[C@@]21C
InChIInChI=1S/C23H42O3Si/c1-21(2,3)26-20-13-12-18-17(19(24)14-15-23(18,20)7)11-10-16-25-27(8,9)22(4,5)6/h20H,10-16H2,1-9H3/t20-,23-/m0/s1
InChIKeyFAYTUNWWVIAAJE-REWPJTCUSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.43
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,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 14865508) is (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)(C)O[C@H]1CCC2=C(CCCO[Si](C)(C)C(C)(C)C)C(=O)CC[C@@]21C.
What is the InChIKey of (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is FAYTUNWWVIAAJE-REWPJTCUSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-21(2,3)26-20-13-12-18-17(19(24)14-15-23(18,20)7)11-10-16-25-27(8,9)22(4,5)6/h20H,10-16H2,1-9H3/t20-,23-/m0/s1.
What are the key properties of (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 394.67 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 14865508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).