(10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

C19H16O13 — CID 163010028

About (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

(10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione (PubChem CID 163010028) has the molecular formula C19H16O13 and a molecular weight of 452.32 g/mol. Its IUPAC name is (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione.

Molecular Properties

• Compound Name: (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione
• PubChem CID: 163010028
• Molecular Formula: C19H16O13
• Molecular Weight: 452.32 g/mol
• Exact Mass: 452.06
• IUPAC Name: (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione
• SMILES: O=C1O[C@@H]2[C@@H](O)[C@H](O)OC[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
• InChI: InChI=1S/C19H16O13/c20-6-1-4-9(13(24)11(6)22)10-5(2-7(21)12(23)14(10)25)18(28)32-16-8(31-17(4)27)3-30-19(29)15(16)26/h1-2,8,15-16,19-26,29H,3H2/t8-,15+,16-,19+/m0/s1
• InChIKey: ZKBLUASIGJJVPP-LNADSSJWSA-N
• XLogP: -0.64
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	452.32
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione?

The IUPAC name of (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione (CID 163010028) is (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione.

What is the SMILES notation for (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione?

The canonical SMILES for (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione is O=C1O[C@@H]2[C@@H](O)[C@H](O)OC[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.

What is the InChIKey of (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione?

The InChIKey is ZKBLUASIGJJVPP-LNADSSJWSA-N. The full InChI is InChI=1S/C19H16O13/c20-6-1-4-9(13(24)11(6)22)10-5(2-7(21)12(23)14(10)25)18(28)32-16-8(31-17(4)27)3-30-19(29)15(16)26/h1-2,8,15-16,19-26,29H,3H2/t8-,15+,16-,19+/m0/s1.

What are the key properties of (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione?

(10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione has a molecular weight of 452.32 g/mol, XLogP of -0.64, 0 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,14R,15R)-3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione is sourced from PubChem (CID 163010028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).