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

C9H16O5 — CID 18642009

IUPAC2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CO)C[C@H](CC(=O)O)O1
InChIInChI=1S/C9H16O5/c1-9(2)13-6(4-8(11)12)3-7(5-10)14-9/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyFNKPNKOHCXKXCK-RQJHMYQMSA-N
MW204.22 g/mol
LogP0.36
Rot. Bonds3

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

2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 18642009) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID18642009
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CO)C[C@H](CC(=O)O)O1
InChIInChI=1S/C9H16O5/c1-9(2)13-6(4-8(11)12)3-7(5-10)14-9/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+/m1/s1
InChIKeyFNKPNKOHCXKXCK-RQJHMYQMSA-N
XLogP0.36
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.36
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]acetic acid?
The IUPAC name of 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 18642009) is 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@H](CO)C[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is FNKPNKOHCXKXCK-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H16O5/c1-9(2)13-6(4-8(11)12)3-7(5-10)14-9/h6-7,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+/m1/s1.
What are the key properties of 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 204.22 g/mol, XLogP of 0.36, 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]acetic acid is sourced from PubChem (CID 18642009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).