(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate

C12H13O5- — CID 6984648

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)[O-])[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-12(2,11(14)15)10(13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10,13H,6H2,1-2H3,(H,14,15)/p-1/t10-/m0/s1
InChIKeyUUPLQCIZDPIZEI-JTQLQIEISA-M
MW237.23 g/mol
LogP0.22
Rot. Bonds3

About (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate

(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 6984648) has the molecular formula C12H13O5- and a molecular weight of 237.23 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
PubChem CID6984648
Molecular FormulaC12H13O5-
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(C(=O)[O-])[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5/c1-12(2,11(14)15)10(13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10,13H,6H2,1-2H3,(H,14,15)/p-1/t10-/m0/s1
InChIKeyUUPLQCIZDPIZEI-JTQLQIEISA-M
XLogP0.22
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65061141
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate (CID 6984648) is (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate is CC(C)(C(=O)[O-])[C@@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is UUPLQCIZDPIZEI-JTQLQIEISA-M. The full InChI is InChI=1S/C12H14O5/c1-12(2,11(14)15)10(13)7-3-4-8-9(5-7)17-6-16-8/h3-5,10,13H,6H2,1-2H3,(H,14,15)/p-1/t10-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate?
(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 237.23 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 6984648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).