(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal

C15H30O5Si — CID 11067119

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
SMILESCC1(C)O[C@H]([C@H](CC=O)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O1
InChIInChI=1S/C15H30O5Si/c1-14(2,3)21(6,7)20-11(8-9-16)13-12(10-17)18-15(4,5)19-13/h9,11-13,17H,8,10H2,1-7H3/t11-,12+,13+/m0/s1
InChIKeyJBIROXODDHUBAE-YNEHKIRRSA-N
MW318.49 g/mol
LogP2.48
Rot. Bonds6

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal (PubChem CID 11067119) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
PubChem CID11067119
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
SMILESCC1(C)O[C@H]([C@H](CC=O)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O1
InChIInChI=1S/C15H30O5Si/c1-14(2,3)21(6,7)20-11(8-9-16)13-12(10-17)18-15(4,5)19-13/h9,11-13,17H,8,10H2,1-7H3/t11-,12+,13+/m0/s1
InChIKeyJBIROXODDHUBAE-YNEHKIRRSA-N
XLogP2.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal (CID 11067119) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal is CC1(C)O[C@H]([C@H](CC=O)O[Si](C)(C)C(C)(C)C)[C@@H](CO)O1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The InChIKey is JBIROXODDHUBAE-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-14(2,3)21(6,7)20-11(8-9-16)13-12(10-17)18-15(4,5)19-13/h9,11-13,17H,8,10H2,1-7H3/t11-,12+,13+/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal has a molecular weight of 318.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal is sourced from PubChem (CID 11067119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).