(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H18Br2O8 — CID 154699972

IUPAC(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18Br2O8/c1-14(2)4(3-5(15)16)6(14)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h3-4,6-10,13,17-19H,1-2H3,(H,20,21)/t4?,6?,7-,8-,9+,10-,13?/m0/s1
InChIKeySTYWOSKAMYSBSP-VVRSNZIZSA-N
MW474.10 g/mol
LogP0.33
Rot. Bonds4

About (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 154699972) has the molecular formula C14H18Br2O8 and a molecular weight of 474.10 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID154699972
Molecular FormulaC14H18Br2O8
Molecular Weight474.10 g/mol
Exact Mass471.94
IUPAC Name(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H18Br2O8/c1-14(2)4(3-5(15)16)6(14)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h3-4,6-10,13,17-19H,1-2H3,(H,20,21)/t4?,6?,7-,8-,9+,10-,13?/m0/s1
InChIKeySTYWOSKAMYSBSP-VVRSNZIZSA-N
XLogP0.33
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.10
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid
CID 6443449
(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 91193706
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22827326
cyano 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 174986787
(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171125578
3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
CID 123435417
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 154699972) is (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)C(C=C(Br)Br)C1C(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is STYWOSKAMYSBSP-VVRSNZIZSA-N. The full InChI is InChI=1S/C14H18Br2O8/c1-14(2)4(3-5(15)16)6(14)12(22)24-13-9(19)7(17)8(18)10(23-13)11(20)21/h3-4,6-10,13,17-19H,1-2H3,(H,20,21)/t4?,6?,7-,8-,9+,10-,13?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 474.10 g/mol, XLogP of 0.33, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154699972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).