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

C11H15Br3O8 — CID 70543048

IUPAC(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OC(C(Br)(Br)Br)OC[C@@H]2O)[C@@](O)(C(=O)O)O1
InChIInChI=1S/C11H15Br3O8/c1-9(2)21-6(10(18,22-9)7(16)17)5-4(15)3-19-8(20-5)11(12,13)14/h4-6,8,15,18H,3H2,1-2H3,(H,16,17)/t4-,5+,6-,8?,10-/m0/s1
InChIKeyVNKDSCNLNLXSES-AAIJAZRWSA-N
MW514.95 g/mol
LogP0.85
Rot. Bonds2

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

(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 70543048) has the molecular formula C11H15Br3O8 and a molecular weight of 514.95 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-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-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID70543048
Molecular FormulaC11H15Br3O8
Molecular Weight514.95 g/mol
Exact Mass511.83
IUPAC Name(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H]([C@@H]2OC(C(Br)(Br)Br)OC[C@@H]2O)[C@@](O)(C(=O)O)O1
InChIInChI=1S/C11H15Br3O8/c1-9(2)21-6(10(18,22-9)7(16)17)5-4(15)3-19-8(20-5)11(12,13)14/h4-6,8,15,18H,3H2,1-2H3,(H,16,17)/t4-,5+,6-,8?,10-/m0/s1
InChIKeyVNKDSCNLNLXSES-AAIJAZRWSA-N
XLogP0.85
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 70617972
(1R,5S)-6-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.1.0]hexane-6-carboxylic acid
CID 129321150
(6R,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carbaldehyde
CID 131057504
2,2,3a-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 13122571
(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 139036159
(3'aS,4R,7'R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101152992
(3aS,6R,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 11095402
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
(4aR,7S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 102332171
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-ol
CID 11652206

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-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-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 70543048) is (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-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-2-(tribromomethyl)-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-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@@H]([C@@H]2OC(C(Br)(Br)Br)OC[C@@H]2O)[C@@](O)(C(=O)O)O1.
What is the InChIKey of (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is VNKDSCNLNLXSES-AAIJAZRWSA-N. The full InChI is InChI=1S/C11H15Br3O8/c1-9(2)21-6(10(18,22-9)7(16)17)5-4(15)3-19-8(20-5)11(12,13)14/h4-6,8,15,18H,3H2,1-2H3,(H,16,17)/t4-,5+,6-,8?,10-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5S)-4-hydroxy-5-[(4R,5S)-5-hydroxy-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 514.95 g/mol, XLogP of 0.85, 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-2-(tribromomethyl)-1,3-dioxan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 70543048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).