(3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde

C20H36O2Si — CID 10759345

IUPAC(3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C=O
InChIInChI=1S/C20H36O2Si/c1-20(2,3)23(4,5)22-14-7-6-9-17-13-12-16-10-8-11-18(16)19(17)15-21/h12-13,15-19H,6-11,14H2,1-5H3/t16-,17+,18+,19+/m0/s1
InChIKeyHKYVDPIRRYHIPI-WJFTUGDTSA-N
MW336.59 g/mol
LogP5.60
Rot. Bonds7

About (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde

(3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde (PubChem CID 10759345) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
PubChem CID10759345
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C=O
InChIInChI=1S/C20H36O2Si/c1-20(2,3)23(4,5)22-14-7-6-9-17-13-12-16-10-8-11-18(16)19(17)15-21/h12-13,15-19H,6-11,14H2,1-5H3/t16-,17+,18+,19+/m0/s1
InChIKeyHKYVDPIRRYHIPI-WJFTUGDTSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The IUPAC name of (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde (CID 10759345) is (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The canonical SMILES for (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde is CC(C)(C)[Si](C)(C)OCCCC[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C=O.
What is the InChIKey of (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
The InChIKey is HKYVDPIRRYHIPI-WJFTUGDTSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-20(2,3)23(4,5)22-14-7-6-9-17-13-12-16-10-8-11-18(16)19(17)15-21/h12-13,15-19H,6-11,14H2,1-5H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde?
(3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde has a molecular weight of 336.59 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbaldehyde is sourced from PubChem (CID 10759345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).