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

C23H24O12 — CID 44583800

IUPAC(1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
SMILESO=C(O)C1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C23H24O12/c24-16-14(9-32-21(31)10-4-2-1-3-5-10)34-23(18(26)17(16)25)35-22-15-11(6-7-12(15)19(27)28)13(8-33-22)20(29)30/h1-5,7-8,11,14-18,22-26H,6,9H2,(H,27,28)(H,29,30)/t11-,14-,15+,16-,17+,18-,22+,23+/m1/s1
InChIKeyNTWLJOUQLLHNCX-IRQTYYGKSA-N
MW492.43 g/mol
LogP-0.36
Rot. Bonds7

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

(1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid (PubChem CID 44583800) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid.

Molecular Properties

Compound Name(1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
PubChem CID44583800
Molecular FormulaC23H24O12
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name(1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
SMILESO=C(O)C1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C23H24O12/c24-16-14(9-32-21(31)10-4-2-1-3-5-10)34-23(18(26)17(16)25)35-22-15-11(6-7-12(15)19(27)28)13(8-33-22)20(29)30/h1-5,7-8,11,14-18,22-26H,6,9H2,(H,27,28)(H,29,30)/t11-,14-,15+,16-,17+,18-,22+,23+/m1/s1
InChIKeyNTWLJOUQLLHNCX-IRQTYYGKSA-N
XLogP-0.36
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?
The IUPAC name of (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid (CID 44583800) is (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid.
What is the SMILES notation for (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?
The canonical SMILES for (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid is O=C(O)C1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12.
What is the InChIKey of (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?
The InChIKey is NTWLJOUQLLHNCX-IRQTYYGKSA-N. The full InChI is InChI=1S/C23H24O12/c24-16-14(9-32-21(31)10-4-2-1-3-5-10)34-23(18(26)17(16)25)35-22-15-11(6-7-12(15)19(27)28)13(8-33-22)20(29)30/h1-5,7-8,11,14-18,22-26H,6,9H2,(H,27,28)(H,29,30)/t11-,14-,15+,16-,17+,18-,22+,23+/m1/s1.
What are the key properties of (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid?
(1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid has a molecular weight of 492.43 g/mol, XLogP of -0.36, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid is sourced from PubChem (CID 44583800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).