2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid

C10H18O5 — CID 67380035

IUPAC2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C10H18O5/c1-6(9(12)13)8-4-7(5-11)14-10(2,3)15-8/h6-8,11H,4-5H2,1-3H3,(H,12,13)/t6?,7-,8+/m0/s1
InChIKeyBFOMAOJJWIGMQV-ZHFSPANRSA-N
MW218.25 g/mol
LogP0.61
Rot. Bonds3

About 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid

2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid (PubChem CID 67380035) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid
PubChem CID67380035
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C10H18O5/c1-6(9(12)13)8-4-7(5-11)14-10(2,3)15-8/h6-8,11H,4-5H2,1-3H3,(H,12,13)/t6?,7-,8+/m0/s1
InChIKeyBFOMAOJJWIGMQV-ZHFSPANRSA-N
XLogP0.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid?
The IUPAC name of 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid (CID 67380035) is 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid.
What is the SMILES notation for 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid?
The canonical SMILES for 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid is CC(C(=O)O)[C@H]1C[C@@H](CO)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid?
The InChIKey is BFOMAOJJWIGMQV-ZHFSPANRSA-N. The full InChI is InChI=1S/C10H18O5/c1-6(9(12)13)8-4-7(5-11)14-10(2,3)15-8/h6-8,11H,4-5H2,1-3H3,(H,12,13)/t6?,7-,8+/m0/s1.
What are the key properties of 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid?
2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid is sourced from PubChem (CID 67380035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).