(1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

C23H26O11 — CID 16757445

IUPAC(1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)c3ccccc3)=CC[C@H]12
InChIInChI=1S/C23H26O11/c24-8-15-17(25)18(26)19(27)23(33-15)34-22-16-12(6-7-13(16)14(10-32-22)20(28)29)9-31-21(30)11-4-2-1-3-5-11/h1-6,10,13,15-19,22-27H,7-9H2,(H,28,29)/t13-,15-,16-,17-,18+,19-,22+,23+/m1/s1
InChIKeyFKOATBHWTWCSFJ-CNYVZCMCSA-N
MW478.45 g/mol
LogP-0.45
Rot. Bonds7

About (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

(1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 16757445) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID16757445
Molecular FormulaC23H26O11
Molecular Weight478.45 g/mol
Exact Mass478.15
IUPAC Name(1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)c3ccccc3)=CC[C@H]12
InChIInChI=1S/C23H26O11/c24-8-15-17(25)18(26)19(27)23(33-15)34-22-16-12(6-7-13(16)14(10-32-22)20(28)29)9-31-21(30)11-4-2-1-3-5-11/h1-6,10,13,15-19,22-27H,7-9H2,(H,28,29)/t13-,15-,16-,17-,18+,19-,22+,23+/m1/s1
InChIKeyFKOATBHWTWCSFJ-CNYVZCMCSA-N
XLogP-0.45
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 16757445) is (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)c3ccccc3)=CC[C@H]12.
What is the InChIKey of (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is FKOATBHWTWCSFJ-CNYVZCMCSA-N. The full InChI is InChI=1S/C23H26O11/c24-8-15-17(25)18(26)19(27)23(33-15)34-22-16-12(6-7-13(16)14(10-32-22)20(28)29)9-31-21(30)11-4-2-1-3-5-11/h1-6,10,13,15-19,22-27H,7-9H2,(H,28,29)/t13-,15-,16-,17-,18+,19-,22+,23+/m1/s1.
What are the key properties of (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
(1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 478.45 g/mol, XLogP of -0.45, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7aS)-7-(benzoyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 16757445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).