(3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal

C21H46O4Si2 — CID 54577485

IUPAC(3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal
SMILESCO[C@H](CC=O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O4Si2/c1-19(2,3)26(9,10)24-17-13-15-21(7,18(23-8)14-16-22)25-27(11,12)20(4,5)6/h16,18H,13-15,17H2,1-12H3/t18-,21-/m1/s1
InChIKeyOWVIVHXAPOPCGX-WIYYLYMNSA-N
MW418.77 g/mol
LogP6.17
Rot. Bonds11

About (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal

(3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal (PubChem CID 54577485) has the molecular formula C21H46O4Si2 and a molecular weight of 418.77 g/mol. Its IUPAC name is (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal.

Molecular Properties

Compound Name(3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal
PubChem CID54577485
Molecular FormulaC21H46O4Si2
Molecular Weight418.77 g/mol
Exact Mass418.29
IUPAC Name(3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal
SMILESCO[C@H](CC=O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H46O4Si2/c1-19(2,3)26(9,10)24-17-13-15-21(7,18(23-8)14-16-22)25-27(11,12)20(4,5)6/h16,18H,13-15,17H2,1-12H3/t18-,21-/m1/s1
InChIKeyOWVIVHXAPOPCGX-WIYYLYMNSA-N
XLogP6.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal
CID 54577935
(3R,4R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4,6-dimethyl-3-triethylsilyloxyheptanal
CID 135027413
[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxoheptyl] acetate
CID 11667114
(2R,3S,4R,6R)-2,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methylheptanal
CID 11785689
(2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
CID 102005096

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal?
The IUPAC name of (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal (CID 54577485) is (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal.
What is the SMILES notation for (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal?
The canonical SMILES for (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal is CO[C@H](CC=O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal?
The InChIKey is OWVIVHXAPOPCGX-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H46O4Si2/c1-19(2,3)26(9,10)24-17-13-15-21(7,18(23-8)14-16-22)25-27(11,12)20(4,5)6/h16,18H,13-15,17H2,1-12H3/t18-,21-/m1/s1.
What are the key properties of (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal?
(3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal has a molecular weight of 418.77 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal is sourced from PubChem (CID 54577485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).