(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid

C22H22O8 — CID 172870223

IUPAC(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid
SMILESO=C(O)CC[C@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C22H22O8/c23-21(24)6-3-15(7-13-1-4-17-19(9-13)29-11-27-17)16(22(25)26)8-14-2-5-18-20(10-14)30-12-28-18/h1-2,4-5,9-10,15-16H,3,6-8,11-12H2,(H,23,24)(H,25,26)/t15-,16-/m1/s1
InChIKeyLLGPOLYPMAOMKS-HZPDHXFCSA-N
MW414.41 g/mol
LogP3.11
Rot. Bonds9

About (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid

(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid (PubChem CID 172870223) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid
PubChem CID172870223
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid
SMILESO=C(O)CC[C@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C22H22O8/c23-21(24)6-3-15(7-13-1-4-17-19(9-13)29-11-27-17)16(22(25)26)8-14-2-5-18-20(10-14)30-12-28-18/h1-2,4-5,9-10,15-16H,3,6-8,11-12H2,(H,23,24)(H,25,26)/t15-,16-/m1/s1
InChIKeyLLGPOLYPMAOMKS-HZPDHXFCSA-N
XLogP3.11
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide
CID 127031389
2-(1,3-benzodioxol-5-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 82140639
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid
CID 82488672
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid (CID 172870223) is (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid is O=C(O)CC[C@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid?
The InChIKey is LLGPOLYPMAOMKS-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H22O8/c23-21(24)6-3-15(7-13-1-4-17-19(9-13)29-11-27-17)16(22(25)26)8-14-2-5-18-20(10-14)30-12-28-18/h1-2,4-5,9-10,15-16H,3,6-8,11-12H2,(H,23,24)(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid?
(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid has a molecular weight of 414.41 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid is sourced from PubChem (CID 172870223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).