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

C11H17BrO8 — CID 70542371

IUPAC(4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OC(CBr)OC[C@@H]2O)[C@@](O)(C(=O)O)O1
InChIInChI=1S/C11H17BrO8/c1-10(2)19-8(11(16,20-10)9(14)15)7-5(13)4-17-6(3-12)18-7/h5-8,13,16H,3-4H2,1-2H3,(H,14,15)/t5-,6?,7+,8-,11-/m0/s1
InChIKeyWWZVWBFLGOXCCS-CVEIEZJDSA-N
MW357.15 g/mol
LogP-0.59
Rot. Bonds3

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

(4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 70542371) has the molecular formula C11H17BrO8 and a molecular weight of 357.15 g/mol. Its IUPAC name is (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID70542371
Molecular FormulaC11H17BrO8
Molecular Weight357.15 g/mol
Exact Mass356.01
IUPAC Name(4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OC(CBr)OC[C@@H]2O)[C@@](O)(C(=O)O)O1
InChIInChI=1S/C11H17BrO8/c1-10(2)19-8(11(16,20-10)9(14)15)7-5(13)4-17-6(3-12)18-7/h5-8,13,16H,3-4H2,1-2H3,(H,14,15)/t5-,6?,7+,8-,11-/m0/s1
InChIKeyWWZVWBFLGOXCCS-CVEIEZJDSA-N
XLogP-0.59
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 70542371) is (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@@H]([C@@H]2OC(CBr)OC[C@@H]2O)[C@@](O)(C(=O)O)O1.
What is the InChIKey of (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is WWZVWBFLGOXCCS-CVEIEZJDSA-N. The full InChI is InChI=1S/C11H17BrO8/c1-10(2)19-8(11(16,20-10)9(14)15)7-5(13)4-17-6(3-12)18-7/h5-8,13,16H,3-4H2,1-2H3,(H,14,15)/t5-,6?,7+,8-,11-/m0/s1.
What are the key properties of (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 357.15 g/mol, XLogP of -0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(4R,5S)-2-(bromomethyl)-5-hydroxy-1,3-dioxan-4-yl]-4-hydroxy-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 70542371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).