(1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol

C30H26O12 — CID 102453656

About (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol

(1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol (PubChem CID 102453656) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol.

Molecular Properties

• Compound Name: (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol
• PubChem CID: 102453656
• Molecular Formula: C30H26O12
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.14
• IUPAC Name: (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol
• SMILES: Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c(C[C@@H](O)Cc4ccc(O)c(O)c4)c(O)c3[C@@H]2C1O
• InChI: InChI=1S/C30H26O12/c31-14(5-12-1-3-17(33)20(36)6-12)8-16-19(35)11-24-26(28(16)39)27-25-22(38)9-15(32)10-23(25)41-30(42-24,29(27)40)13-2-4-18(34)21(37)7-13/h1-4,6-7,9-11,14,27,29,31-40H,5,8H2/t14-,27+,29?,30-/m0/s1
• InChIKey: ZGESHOZJVPORTE-UXQMCQQASA-N
• XLogP: 2.61
• TPSA: 220.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	2.61
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,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol?

The IUPAC name of (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol (CID 102453656) is (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol.

What is the SMILES notation for (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol?

The canonical SMILES for (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol is Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c(C[C@@H](O)Cc4ccc(O)c(O)c4)c(O)c3[C@@H]2C1O.

What is the InChIKey of (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol?

The InChIKey is ZGESHOZJVPORTE-UXQMCQQASA-N. The full InChI is InChI=1S/C30H26O12/c31-14(5-12-1-3-17(33)20(36)6-12)8-16-19(35)11-24-26(28(16)39)27-25-22(38)9-15(32)10-23(25)41-30(42-24,29(27)40)13-2-4-18(34)21(37)7-13/h1-4,6-7,9-11,14,27,29,31-40H,5,8H2/t14-,27+,29?,30-/m0/s1.

What are the key properties of (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol?

(1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol has a molecular weight of 578.53 g/mol, XLogP of 2.61, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-9-(3,4-dihydroxyphenyl)-4-[(2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-3,5,13,15,17-pentol is sourced from PubChem (CID 102453656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).