tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate

C13H24O7 — CID 134934884

IUPACtert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate
SMILESCC(C)(C)OC(=O)[C@](O)(CO)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O7/c1-11(2,3)20-10(16)13(17,7-14)9(15)8-6-18-12(4,5)19-8/h8-9,14-15,17H,6-7H2,1-5H3/t8-,9-,13+/m1/s1
InChIKeyYQPCLYVZUZZLDS-KKFJDGPESA-N
MW292.33 g/mol
LogP-0.44
Rot. Bonds4

About tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate

tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate (PubChem CID 134934884) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate
PubChem CID134934884
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Nametert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate
SMILESCC(C)(C)OC(=O)[C@](O)(CO)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H24O7/c1-11(2,3)20-10(16)13(17,7-14)9(15)8-6-18-12(4,5)19-8/h8-9,14-15,17H,6-7H2,1-5H3/t8-,9-,13+/m1/s1
InChIKeyYQPCLYVZUZZLDS-KKFJDGPESA-N
XLogP-0.44
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate with MolForge

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Related Compounds

2-C-Methyl-D-ribono-1,4-lactone
CID 11805069
2-carboxy-L-lyxonolactone
CID 154586189
Isosaccharino-1,4-lactone
CID 64785
2-carboxy-L-xylonolactone
CID 90658445
(3S,5R)-3-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-one
CID 92227953
(2R,3R)-ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoate
CID 42625044
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
2-[(Tert-butoxy)carbonyl]oxolane-2-carboxylic acid
CID 85782882
(3r,5s)-Methyl 3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-carboxylate
CID 13988480
(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 90671176
(2S,3S,4S,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 90671178
2-C-Methyl-2,3-O-isopropylidene-D-ribono-1,4-lactone
CID 11019928

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate (CID 134934884) is tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate is CC(C)(C)OC(=O)[C@](O)(CO)[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate?
The InChIKey is YQPCLYVZUZZLDS-KKFJDGPESA-N. The full InChI is InChI=1S/C13H24O7/c1-11(2,3)20-10(16)13(17,7-14)9(15)8-6-18-12(4,5)19-8/h8-9,14-15,17H,6-7H2,1-5H3/t8-,9-,13+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate?
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate has a molecular weight of 292.33 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate is sourced from PubChem (CID 134934884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).