[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate

C11H18O7 — CID 88604975

IUPAC[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1
InChIInChI=1S/C11H18O7/c1-2-8(14)18-9-7(13)5-15-10(9)11(6-12)16-3-4-17-11/h7,9-10,12-13H,2-6H2,1H3/t7-,9+,10-/m0/s1
InChIKeyDNWXKUATMIOEHI-SFGNSQDASA-N
MW262.26 g/mol
LogP-1.20
Rot. Bonds4

About [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate

[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate (PubChem CID 88604975) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate
PubChem CID88604975
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1
InChIInChI=1S/C11H18O7/c1-2-8(14)18-9-7(13)5-15-10(9)11(6-12)16-3-4-17-11/h7,9-10,12-13H,2-6H2,1H3/t7-,9+,10-/m0/s1
InChIKeyDNWXKUATMIOEHI-SFGNSQDASA-N
XLogP-1.20
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate?
The IUPAC name of [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate (CID 88604975) is [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate.
What is the SMILES notation for [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate?
The canonical SMILES for [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate is CCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1.
What is the InChIKey of [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate?
The InChIKey is DNWXKUATMIOEHI-SFGNSQDASA-N. The full InChI is InChI=1S/C11H18O7/c1-2-8(14)18-9-7(13)5-15-10(9)11(6-12)16-3-4-17-11/h7,9-10,12-13H,2-6H2,1H3/t7-,9+,10-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate?
[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate has a molecular weight of 262.26 g/mol, XLogP of -1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] propanoate is sourced from PubChem (CID 88604975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).