(1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol

C30H24O12 — CID 163062346

About (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol

(1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol (PubChem CID 163062346) has the molecular formula C30H24O12 and a molecular weight of 576.51 g/mol. Its IUPAC name is (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol.

Molecular Properties

• Compound Name: (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
• PubChem CID: 163062346
• Molecular Formula: C30H24O12
• Molecular Weight: 576.51 g/mol
• Exact Mass: 576.13
• IUPAC Name: (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
• SMILES: Oc1cc(O)c2c(c1)O[C@]1(c3ccc(O)c(O)c3)Oc3c4c(cc(O)c3[C@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4
• InChI: InChI=1S/C30H24O12/c31-13-7-19(36)24-23(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-20(37)10-22-14(28(25)42-30)9-21(38)27(40-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27-,29-,30-/m1/s1
• InChIKey: SHYPVJZSIOEHJY-PLMPJQJCSA-N
• XLogP: 2.79
• TPSA: 209.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

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 (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol?

The IUPAC name of (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol (CID 163062346) is (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol.

What is the SMILES notation for (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol?

The canonical SMILES for (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol is Oc1cc(O)c2c(c1)O[C@]1(c3ccc(O)c(O)c3)Oc3c4c(cc(O)c3[C@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4.

What is the InChIKey of (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol?

The InChIKey is SHYPVJZSIOEHJY-PLMPJQJCSA-N. The full InChI is InChI=1S/C30H24O12/c31-13-7-19(36)24-23(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-20(37)10-22-14(28(25)42-30)9-21(38)27(40-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27-,29-,30-/m1/s1.

What are the key properties of (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol?

(1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol has a molecular weight of 576.51 g/mol, XLogP of 2.79, 2 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R,8R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol is sourced from PubChem (CID 163062346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).