(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C10H16O8 — CID 70543387

IUPAC(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OCOC[C@@H]2O)[C@@](O)(C(=O)O)O1
InChIInChI=1S/C10H16O8/c1-9(2)17-7(10(14,18-9)8(12)13)6-5(11)3-15-4-16-6/h5-7,11,14H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7-,10-/m0/s1
InChIKeyJPDKMFLRJUSAER-XIVUIJJLSA-N
MW264.23 g/mol
LogP-1.36
Rot. Bonds2

About (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 70543387) has the molecular formula C10H16O8 and a molecular weight of 264.23 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID70543387
Molecular FormulaC10H16O8
Molecular Weight264.23 g/mol
Exact Mass264.08
IUPAC Name(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OCOC[C@@H]2O)[C@@](O)(C(=O)O)O1
InChIInChI=1S/C10H16O8/c1-9(2)17-7(10(14,18-9)8(12)13)6-5(11)3-15-4-16-6/h5-7,11,14H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7-,10-/m0/s1
InChIKeyJPDKMFLRJUSAER-XIVUIJJLSA-N
XLogP-1.36
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 70543387) is (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@@H]([C@@H]2OCOC[C@@H]2O)[C@@](O)(C(=O)O)O1.
What is the InChIKey of (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is JPDKMFLRJUSAER-XIVUIJJLSA-N. The full InChI is InChI=1S/C10H16O8/c1-9(2)17-7(10(14,18-9)8(12)13)6-5(11)3-15-4-16-6/h5-7,11,14H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7-,10-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 264.23 g/mol, XLogP of -1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 70543387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).