(2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol

C45H44O16 — CID 162933215

About (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol

(2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol (PubChem CID 162933215) has the molecular formula C45H44O16 and a molecular weight of 840.83 g/mol. Its IUPAC name is (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol.

Molecular Properties

• Compound Name: (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
• PubChem CID: 162933215
• Molecular Formula: C45H44O16
• Molecular Weight: 840.83 g/mol
• Exact Mass: 840.26
• IUPAC Name: (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol
• SMILES: Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@H]4c3cc4c(c(O)c3O)O[C@H](C3CCC(O)CC3)[C@H](O)[C@@H]4O)[C@H]2O)cc1
• InChI: InChI=1S/C45H44O16/c46-20-7-1-17(2-8-20)40-35(54)29(23-13-14-28(49)34(53)43(23)59-40)24-15-26-30(36(55)41(18-3-9-21(47)10-4-18)60-44(26)38(57)31(24)50)25-16-27-33(52)37(56)42(19-5-11-22(48)12-6-19)61-45(27)39(58)32(25)51/h1-4,7-10,13-16,19,22,29-30,33,35-37,40-42,46-58H,5-6,11-12H2/t19?,22?,29-,30+,33-,35-,36-,37-,40-,41-,42-/m1/s1
• InChIKey: IZTURZKXXXWOQQ-MOMOBUMCSA-N
• XLogP: 4.29
• TPSA: 290.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.83
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

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 (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol?

The IUPAC name of (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol (CID 162933215) is (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol.

What is the SMILES notation for (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol?

The canonical SMILES for (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol is Oc1ccc([C@H]2Oc3c(ccc(O)c3O)[C@H](c3cc4c(c(O)c3O)O[C@H](c3ccc(O)cc3)[C@H](O)[C@H]4c3cc4c(c(O)c3O)O[C@H](C3CCC(O)CC3)[C@H](O)[C@@H]4O)[C@H]2O)cc1.

What is the InChIKey of (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol?

The InChIKey is IZTURZKXXXWOQQ-MOMOBUMCSA-N. The full InChI is InChI=1S/C45H44O16/c46-20-7-1-17(2-8-20)40-35(54)29(23-13-14-28(49)34(53)43(23)59-40)24-15-26-30(36(55)41(18-3-9-21(47)10-4-18)60-44(26)38(57)31(24)50)25-16-27-33(52)37(56)42(19-5-11-22(48)12-6-19)61-45(27)39(58)32(25)51/h1-4,7-10,13-16,19,22,29-30,33,35-37,40-42,46-58H,5-6,11-12H2/t19?,22?,29-,30+,33-,35-,36-,37-,40-,41-,42-/m1/s1.

What are the key properties of (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol?

(2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol has a molecular weight of 840.83 g/mol, XLogP of 4.29, 5 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-2-(4-hydroxycyclohexyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7,8-tetrol is sourced from PubChem (CID 162933215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).