(4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C16H30O5Si — CID 10830300

IUPAC(4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H]([C@@H]2O[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@H](C=O)O1
InChIInChI=1S/C16H30O5Si/c1-14(2,3)22(7,8)18-10-16(6)13(21-16)12-11(9-17)19-15(4,5)20-12/h9,11-13H,10H2,1-8H3/t11-,12+,13-,16-/m0/s1
InChIKeyYPKAYBHURDKCAM-ZWUHOBOKSA-N
MW330.50 g/mol
LogP2.88
Rot. Bonds5

About (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 10830300) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID10830300
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H]([C@@H]2O[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@H](C=O)O1
InChIInChI=1S/C16H30O5Si/c1-14(2,3)22(7,8)18-10-16(6)13(21-16)12-11(9-17)19-15(4,5)20-12/h9,11-13H,10H2,1-8H3/t11-,12+,13-,16-/m0/s1
InChIKeyYPKAYBHURDKCAM-ZWUHOBOKSA-N
XLogP2.88
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octane-5-carbaldehyde
CID 11674102
methyl (4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102587266
(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-5-(3-oxopropyl)-1,3-dioxolane-4-carbaldehyde
CID 134887006
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 101161100
methyl (4R,5S)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3-trideuterio-3-oxopropyl]-4,5-dideuterio-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10696141
(2R)-2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
CID 10761973
(2S)-2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxyacetaldehyde
CID 10809431
(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10926862
(2S,3R)-3-[2-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxirane-2-carbaldehyde
CID 10981227
(4S,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolane-4-carbaldehyde
CID 10984591
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11303354
(4R,5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11394722

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 10830300) is (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C)O[C@@H]([C@@H]2O[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@H](C=O)O1.
What is the InChIKey of (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is YPKAYBHURDKCAM-ZWUHOBOKSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-14(2,3)22(7,8)18-10-16(6)13(21-16)12-11(9-17)19-15(4,5)20-12/h9,11-13H,10H2,1-8H3/t11-,12+,13-,16-/m0/s1.
What are the key properties of (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 330.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10830300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).