[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C27H38O14 — CID 125416108

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 125416108) has the molecular formula C27H38O14 and a molecular weight of 586.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 125416108
• Molecular Formula: C27H38O14
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.23
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: CC(C)(O)C[C@@]1(O)C(=O)C(C)(C)C(=O)C(C)(C)[C@H]1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H38O14/c1-24(2,37)10-27(38)22(36)25(3,4)21(35)26(5,6)23(27)41-20-18(33)17(32)16(31)14(40-20)9-39-19(34)11-7-12(28)15(30)13(29)8-11/h7-8,14,16-18,20,23,28-33,37-38H,9-10H2,1-6H3/t14-,16-,17+,18-,20+,23-,27-/m1/s1
• InChIKey: SFGFJHKABNCWLY-UHHLUPFPSA-N
• XLogP: -0.75
• TPSA: 240.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 125416108) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is CC(C)(O)C[C@@]1(O)C(=O)C(C)(C)C(=O)C(C)(C)[C@H]1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is SFGFJHKABNCWLY-UHHLUPFPSA-N. The full InChI is InChI=1S/C27H38O14/c1-24(2,37)10-27(38)22(36)25(3,4)21(35)26(5,6)23(27)41-20-18(33)17(32)16(31)14(40-20)9-39-19(34)11-7-12(28)15(30)13(29)8-11/h7-8,14,16-18,20,23,28-33,37-38H,9-10H2,1-6H3/t14-,16-,17+,18-,20+,23-,27-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 586.59 g/mol, XLogP of -0.75, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2S)-2-hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 125416108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).