(2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H30O15 — CID 127043583

IUPAC(2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]1(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIInChI=1S/C21H30O15/c1-21(31)8(34-20-15(28)12(25)13(26)16(35-20)17(29)30)4-6-2-3-32-18(9(6)21)36-19-14(27)11(24)10(23)7(5-22)33-19/h2,4,7,9-16,18-20,22-28,31H,3,5H2,1H3,(H,29,30)/t7-,9-,10-,11+,12+,13+,14-,15-,16+,18+,19+,20-,21+/m1/s1
InChIKeyHZHHZZYNLDIGSZ-HLRRAKNRSA-N
MW522.46 g/mol
LogP-4.74
Rot. Bonds6

About (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 127043583) has the molecular formula C21H30O15 and a molecular weight of 522.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID127043583
Molecular FormulaC21H30O15
Molecular Weight522.46 g/mol
Exact Mass522.16
IUPAC Name(2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC[C@]1(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIInChI=1S/C21H30O15/c1-21(31)8(34-20-15(28)12(25)13(26)16(35-20)17(29)30)4-6-2-3-32-18(9(6)21)36-19-14(27)11(24)10(23)7(5-22)33-19/h2,4,7,9-16,18-20,22-28,31H,3,5H2,1H3,(H,29,30)/t7-,9-,10-,11+,12+,13+,14-,15-,16+,18+,19+,20-,21+/m1/s1
InChIKeyHZHHZZYNLDIGSZ-HLRRAKNRSA-N
XLogP-4.74
TPSA245.29 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 5-4.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 127043583) is (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@]1(O)C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC2=CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HZHHZZYNLDIGSZ-HLRRAKNRSA-N. The full InChI is InChI=1S/C21H30O15/c1-21(31)8(34-20-15(28)12(25)13(26)16(35-20)17(29)30)4-6-2-3-32-18(9(6)21)36-19-14(27)11(24)10(23)7(5-22)33-19/h2,4,7,9-16,18-20,22-28,31H,3,5H2,1H3,(H,29,30)/t7-,9-,10-,11+,12+,13+,14-,15-,16+,18+,19+,20-,21+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 522.46 g/mol, XLogP of -4.74, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[[(1S,7R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7a-dihydro-1H-cyclopenta[c]pyran-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 127043583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).