(4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C29H42O4Si — CID 15953271

IUPAC(4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC[C@H](CCCCC[C@@H]1OC(C)(C)O[C@H]1C=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H42O4Si/c1-23(16-10-7-15-21-26-27(22-30)32-29(5,6)31-26)33-34(28(2,3)4,24-17-11-8-12-18-24)25-19-13-9-14-20-25/h8-9,11-14,17-20,22-23,26-27H,7,10,15-16,21H2,1-6H3/t23-,26+,27+/m1/s1
InChIKeyNYZMDMDDXQHNCC-NPAAKHOSSA-N
MW482.74 g/mol
LogP5.62
Rot. Bonds11

About (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 15953271) has the molecular formula C29H42O4Si and a molecular weight of 482.74 g/mol. Its IUPAC name is (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID15953271
Molecular FormulaC29H42O4Si
Molecular Weight482.74 g/mol
Exact Mass482.29
IUPAC Name(4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC[C@H](CCCCC[C@@H]1OC(C)(C)O[C@H]1C=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H42O4Si/c1-23(16-10-7-15-21-26-27(22-30)32-29(5,6)31-26)33-34(28(2,3)4,24-17-11-8-12-18-24)25-19-13-9-14-20-25/h8-9,11-14,17-20,22-23,26-27H,7,10,15-16,21H2,1-6H3/t23-,26+,27+/m1/s1
InChIKeyNYZMDMDDXQHNCC-NPAAKHOSSA-N
XLogP5.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 55.62
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 15953271) is (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C[C@H](CCCCC[C@@H]1OC(C)(C)O[C@H]1C=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is NYZMDMDDXQHNCC-NPAAKHOSSA-N. The full InChI is InChI=1S/C29H42O4Si/c1-23(16-10-7-15-21-26-27(22-30)32-29(5,6)31-26)33-34(28(2,3)4,24-17-11-8-12-18-24)25-19-13-9-14-20-25/h8-9,11-14,17-20,22-23,26-27H,7,10,15-16,21H2,1-6H3/t23-,26+,27+/m1/s1.
What are the key properties of (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 482.74 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(6R)-6-[tert-butyl(diphenyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 15953271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).