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

C22H42O3Si2 — CID 134886633

IUPAC(7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one
SMILESCC(C)(C)[Si](C)(C)OC1C=C2CCC(=O)[C@@]2(C)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si2/c1-20(2,3)26(8,9)24-17-14-16-12-13-19(23)22(16,7)15-18(17)25-27(10,11)21(4,5)6/h14,17-18H,12-13,15H2,1-11H3/t17?,18?,22-/m0/s1
InChIKeyALNLGZYNVBELJV-IRZJEQJZSA-N
MW410.75 g/mol
LogP6.47
Rot. Bonds4

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

(7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one (PubChem CID 134886633) has the molecular formula C22H42O3Si2 and a molecular weight of 410.75 g/mol. Its IUPAC name is (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one
PubChem CID134886633
Molecular FormulaC22H42O3Si2
Molecular Weight410.75 g/mol
Exact Mass410.27
IUPAC Name(7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one
SMILESCC(C)(C)[Si](C)(C)OC1C=C2CCC(=O)[C@@]2(C)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si2/c1-20(2,3)26(8,9)24-17-14-16-12-13-19(23)22(16,7)15-18(17)25-27(10,11)21(4,5)6/h14,17-18H,12-13,15H2,1-11H3/t17?,18?,22-/m0/s1
InChIKeyALNLGZYNVBELJV-IRZJEQJZSA-N
XLogP6.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one?
The IUPAC name of (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one (CID 134886633) is (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one?
The canonical SMILES for (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one is CC(C)(C)[Si](C)(C)OC1C=C2CCC(=O)[C@@]2(C)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one?
The InChIKey is ALNLGZYNVBELJV-IRZJEQJZSA-N. The full InChI is InChI=1S/C22H42O3Si2/c1-20(2,3)26(8,9)24-17-14-16-12-13-19(23)22(16,7)15-18(17)25-27(10,11)21(4,5)6/h14,17-18H,12-13,15H2,1-11H3/t17?,18?,22-/m0/s1.
What are the key properties of (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one?
(7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one has a molecular weight of 410.75 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-methyl-3,5,6,7-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 134886633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).