3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid

C21H30O9 — CID 102480301

IUPAC3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid
SMILESCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1C)OC(C)(CCC(=O)O)CC2
InChIInChI=1S/C21H30O9/c1-10-11(2)19-12(4-6-21(3,30-19)7-5-15(23)24)8-13(10)28-20-18(27)17(26)16(25)14(9-22)29-20/h8,14,16-18,20,22,25-27H,4-7,9H2,1-3H3,(H,23,24)/t14-,16-,17+,18-,20-,21?/m1/s1
InChIKeyPZTKNFACMQBZBL-CTAUWVKESA-N
MW426.46 g/mol
LogP0.43
Rot. Bonds6

About 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid

3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid (PubChem CID 102480301) has the molecular formula C21H30O9 and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid
PubChem CID102480301
Molecular FormulaC21H30O9
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Name3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid
SMILESCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1C)OC(C)(CCC(=O)O)CC2
InChIInChI=1S/C21H30O9/c1-10-11(2)19-12(4-6-21(3,30-19)7-5-15(23)24)8-13(10)28-20-18(27)17(26)16(25)14(9-22)29-20/h8,14,16-18,20,22,25-27H,4-7,9H2,1-3H3,(H,23,24)/t14-,16-,17+,18-,20-,21?/m1/s1
InChIKeyPZTKNFACMQBZBL-CTAUWVKESA-N
XLogP0.43
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid with MolForge

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Related Compounds

(2S,5S)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67477790
(2S,3R,4S,5R,6R)-2-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101108778
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]oxane-3,4,5-triol
CID 67934565
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxane-3,4,5-triol
CID 25096872
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24862380
(2R,3S,4R)-2-(hydroxymethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol
CID 25097100
3-(2,8-dimethyl-6-sulfooxy-3,4-dihydrochromen-2-yl)propanoic acid
CID 172880023
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]oxane-3,4,5-triol
CID 11143791
3-[(2S)-6-[tert-butyl(dimethyl)silyl]oxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propan-1-ol
CID 46176720
(2R)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2-methylpentanoic acid
CID 53481525
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306

Frequently Asked Questions

What is the IUPAC name of 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid?
The IUPAC name of 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid (CID 102480301) is 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid?
The canonical SMILES for 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid is Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1C)OC(C)(CCC(=O)O)CC2.
What is the InChIKey of 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid?
The InChIKey is PZTKNFACMQBZBL-CTAUWVKESA-N. The full InChI is InChI=1S/C21H30O9/c1-10-11(2)19-12(4-6-21(3,30-19)7-5-15(23)24)8-13(10)28-20-18(27)17(26)16(25)14(9-22)29-20/h8,14,16-18,20,22,25-27H,4-7,9H2,1-3H3,(H,23,24)/t14-,16-,17+,18-,20-,21?/m1/s1.
What are the key properties of 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid?
3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid has a molecular weight of 426.46 g/mol, XLogP of 0.43, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid is sourced from PubChem (CID 102480301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).