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

C24H46O3Si2 — CID 25053616

IUPAC(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C24H46O3Si2/c1-22(2,3)28(8,9)26-17-15-18-19-12-13-21(24(19,7)16-14-20(18)25)27-29(10,11)23(4,5)6/h21H,12-17H2,1-11H3/t21-,24-/m0/s1
InChIKeyLPNSSUDFJZCQOS-URXFXBBRSA-N
MW438.80 g/mol
LogP7.25
Rot. Bonds6

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

(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 25053616) has the molecular formula C24H46O3Si2 and a molecular weight of 438.80 g/mol. Its IUPAC name is (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID25053616
Molecular FormulaC24H46O3Si2
Molecular Weight438.80 g/mol
Exact Mass438.30
IUPAC Name(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C24H46O3Si2/c1-22(2,3)28(8,9)26-17-15-18-19-12-13-21(24(19,7)16-14-20(18)25)27-29(10,11)23(4,5)6/h21H,12-17H2,1-11H3/t21-,24-/m0/s1
InChIKeyLPNSSUDFJZCQOS-URXFXBBRSA-N
XLogP7.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.80
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 25053616) is (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is CC(C)(C)[Si](C)(C)OCCC1=C2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is LPNSSUDFJZCQOS-URXFXBBRSA-N. The full InChI is InChI=1S/C24H46O3Si2/c1-22(2,3)28(8,9)26-17-15-18-19-12-13-21(24(19,7)16-14-20(18)25)27-29(10,11)23(4,5)6/h21H,12-17H2,1-11H3/t21-,24-/m0/s1.
What are the key properties of (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
(1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 438.80 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 25053616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).