(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol

C19H22O6 — CID 134844140

IUPAC(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
SMILESOC[C@H](C(O)c1ccccc1)[C@H](CO)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22O6/c20-9-14(18(22)12-4-2-1-3-5-12)15(10-21)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18-23H,9-11H2/t14-,15-,18?,19?/m0/s1
InChIKeyQKPKOBOQKSFGTK-GKVPXEHWSA-N
MW346.38 g/mol
LogP1.40
Rot. Bonds7

About (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol

(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol (PubChem CID 134844140) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol.

Molecular Properties

Compound Name(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
PubChem CID134844140
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
SMILESOC[C@H](C(O)c1ccccc1)[C@H](CO)C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H22O6/c20-9-14(18(22)12-4-2-1-3-5-12)15(10-21)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18-23H,9-11H2/t14-,15-,18?,19?/m0/s1
InChIKeyQKPKOBOQKSFGTK-GKVPXEHWSA-N
XLogP1.40
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol with MolForge

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Related Compounds

(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
(2S,3S)-1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol
CID 11303844
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpropan-1-ol
CID 65189468

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol?
The IUPAC name of (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol (CID 134844140) is (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol.
What is the SMILES notation for (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol?
The canonical SMILES for (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol is OC[C@H](C(O)c1ccccc1)[C@H](CO)C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol?
The InChIKey is QKPKOBOQKSFGTK-GKVPXEHWSA-N. The full InChI is InChI=1S/C19H22O6/c20-9-14(18(22)12-4-2-1-3-5-12)15(10-21)19(23)13-6-7-16-17(8-13)25-11-24-16/h1-8,14-15,18-23H,9-11H2/t14-,15-,18?,19?/m0/s1.
What are the key properties of (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol?
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol has a molecular weight of 346.38 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol is sourced from PubChem (CID 134844140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).