(1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol

C30H24O12 — CID 102132733

About (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol

(1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol (PubChem CID 102132733) has the molecular formula C30H24O12 and a molecular weight of 576.51 g/mol. Its IUPAC name is (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol.

Molecular Properties

• Compound Name: (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol
• PubChem CID: 102132733
• Molecular Formula: C30H24O12
• Molecular Weight: 576.51 g/mol
• Exact Mass: 576.13
• IUPAC Name: (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol
• SMILES: Oc1cc(O)c2c(c1)O[C@]1(c3cc(O)c(O)c(O)c3)c3cc(O)c4c(c3[C@H]2[C@@H]1O)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C4
• InChI: InChI=1S/C30H24O12/c31-12-6-18(35)24-22(7-12)42-30(11-4-19(36)26(39)20(37)5-11)14-9-16(33)13-8-21(38)27(10-1-2-15(32)17(34)3-10)41-28(13)23(14)25(24)29(30)40/h1-7,9,21,25,27,29,31-40H,8H2/t21-,25-,27+,29+,30-/m1/s1
• InChIKey: VEHQWYPRFMLMEW-IUJCLXNHSA-N
• XLogP: 2.51
• TPSA: 220.76 Ų
• H-Bond Donors: 10
• 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	2.51
H-Bond Donors ≤ 5	10
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 (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol?

The IUPAC name of (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol (CID 102132733) is (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol.

What is the SMILES notation for (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol?

The canonical SMILES for (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol is Oc1cc(O)c2c(c1)O[C@]1(c3cc(O)c(O)c(O)c3)c3cc(O)c4c(c3[C@H]2[C@@H]1O)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C4.

What is the InChIKey of (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol?

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

What are the key properties of (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol?

(1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol has a molecular weight of 576.51 g/mol, XLogP of 2.51, 2 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,12R,20S)-5-(3,4-dihydroxyphenyl)-12-(3,4,5-trihydroxyphenyl)-4,13-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-2,8,10,14,16,18-hexaene-6,9,16,18,20-pentol is sourced from PubChem (CID 102132733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).