4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol

C44H60O12 — CID 172869119

IUPAC4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
SMILESC[C@@H](O)CC[C@@H](Cc1ccc(O)c(O)c1)[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)O.C[C@@H](O)CC[C@H](Cc1ccc(O)c(O)c1)[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)O
InChIInChI=1S/2C22H30O6/c2*1-13(23)3-6-17(9-15-4-7-19(25)21(27)11-15)18(14(2)24)10-16-5-8-20(26)22(28)12-16/h2*4-5,7-8,11-14,17-18,23-28H,3,6,9-10H2,1-2H3/t13-,14-,17+,18-;13-,14-,17-,18+/m11/s1
InChIKeyMXLWWACBVPTAKG-DQWPRDTASA-N
MW780.95 g/mol
LogP6.14
Rot. Bonds18

About 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol

4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol (PubChem CID 172869119) has the molecular formula C44H60O12 and a molecular weight of 780.95 g/mol. Its IUPAC name is 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
PubChem CID172869119
Molecular FormulaC44H60O12
Molecular Weight780.95 g/mol
Exact Mass780.41
IUPAC Name4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol
SMILESC[C@@H](O)CC[C@@H](Cc1ccc(O)c(O)c1)[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)O.C[C@@H](O)CC[C@H](Cc1ccc(O)c(O)c1)[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)O
InChIInChI=1S/2C22H30O6/c2*1-13(23)3-6-17(9-15-4-7-19(25)21(27)11-15)18(14(2)24)10-16-5-8-20(26)22(28)12-16/h2*4-5,7-8,11-14,17-18,23-28H,3,6,9-10H2,1-2H3/t13-,14-,17+,18-;13-,14-,17-,18+/m11/s1
InChIKeyMXLWWACBVPTAKG-DQWPRDTASA-N
XLogP6.14
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 56.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol?
The IUPAC name of 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol (CID 172869119) is 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol is C[C@@H](O)CC[C@@H](Cc1ccc(O)c(O)c1)[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)O.C[C@@H](O)CC[C@H](Cc1ccc(O)c(O)c1)[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)O.
What is the InChIKey of 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol?
The InChIKey is MXLWWACBVPTAKG-DQWPRDTASA-N. The full InChI is InChI=1S/2C22H30O6/c2*1-13(23)3-6-17(9-15-4-7-19(25)21(27)11-15)18(14(2)24)10-16-5-8-20(26)22(28)12-16/h2*4-5,7-8,11-14,17-18,23-28H,3,6,9-10H2,1-2H3/t13-,14-,17+,18-;13-,14-,17-,18+/m11/s1.
What are the key properties of 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol?
4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol has a molecular weight of 780.95 g/mol, XLogP of 6.14, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-2-[(2S,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol;4-[(2R,5R)-2-[(2R,3R)-1-(3,4-dihydroxyphenyl)-3-hydroxybutan-2-yl]-5-hydroxyhexyl]benzene-1,2-diol is sourced from PubChem (CID 172869119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).