ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C11H20O6 — CID 11615737

IUPACethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](C)O
InChIInChI=1S/C11H20O6/c1-5-15-10(14)9-8(7(13)6(2)12)16-11(3,4)17-9/h6-9,12-13H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1
InChIKeyWZADVHNLSMHIDV-MAUMQABQSA-N
MW248.27 g/mol
LogP-0.19
Rot. Bonds4

About ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11615737) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11615737
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Nameethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](C)O
InChIInChI=1S/C11H20O6/c1-5-15-10(14)9-8(7(13)6(2)12)16-11(3,4)17-9/h6-9,12-13H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1
InChIKeyWZADVHNLSMHIDV-MAUMQABQSA-N
XLogP-0.19
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11615737) is ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](C)O.
What is the InChIKey of ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is WZADVHNLSMHIDV-MAUMQABQSA-N. The full InChI is InChI=1S/C11H20O6/c1-5-15-10(14)9-8(7(13)6(2)12)16-11(3,4)17-9/h6-9,12-13H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 248.27 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-[(1S,2S)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11615737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).