(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde

C25H46O3Si2 — CID 25053618

IUPAC(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCC1=C(C=O)C=C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C25H46O3Si2/c1-23(2,3)29(8,9)27-17-15-20-19(18-26)14-16-25(7)21(20)12-13-22(25)28-30(10,11)24(4,5)6/h14,16,18,21-22H,12-13,15,17H2,1-11H3/t21-,22-,25-/m0/s1
InChIKeySQAUYGIZYVBUGD-HWBMXIPRSA-N
MW450.81 g/mol
LogP7.27
Rot. Bonds7

About (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde

(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde (PubChem CID 25053618) has the molecular formula C25H46O3Si2 and a molecular weight of 450.81 g/mol. Its IUPAC name is (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde.

Molecular Properties

Compound Name(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde
PubChem CID25053618
Molecular FormulaC25H46O3Si2
Molecular Weight450.81 g/mol
Exact Mass450.30
IUPAC Name(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCC1=C(C=O)C=C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C25H46O3Si2/c1-23(2,3)29(8,9)27-17-15-20-19(18-26)14-16-25(7)21(20)12-13-22(25)28-30(10,11)24(4,5)6/h14,16,18,21-22H,12-13,15,17H2,1-11H3/t21-,22-,25-/m0/s1
InChIKeySQAUYGIZYVBUGD-HWBMXIPRSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.81
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde?
The IUPAC name of (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde (CID 25053618) is (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde.
What is the SMILES notation for (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde?
The canonical SMILES for (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde is CC(C)(C)[Si](C)(C)OCCC1=C(C=O)C=C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde?
The InChIKey is SQAUYGIZYVBUGD-HWBMXIPRSA-N. The full InChI is InChI=1S/C25H46O3Si2/c1-23(2,3)29(8,9)27-17-15-20-19(18-26)14-16-25(7)21(20)12-13-22(25)28-30(10,11)24(4,5)6/h14,16,18,21-22H,12-13,15,17H2,1-11H3/t21-,22-,25-/m0/s1.
What are the key properties of (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde?
(1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde has a molecular weight of 450.81 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7a-methyl-1,2,3,3a-tetrahydroindene-5-carbaldehyde is sourced from PubChem (CID 25053618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).