[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C26H36O11 — CID 162931147

IUPAC[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H36O11/c1-12-7-15(27)10-26(3,4)16(12)6-5-13(2)36-25-23(33)22(32)21(31)19(37-25)11-35-24(34)14-8-17(28)20(30)18(29)9-14/h7-9,13,16,19,21-23,25,28-33H,5-6,10-11H2,1-4H3/t13-,16+,19+,21-,22-,23-,25-/m1/s1
InChIKeyCBGLETFGTARBGG-LLQDUCQRSA-N
MW524.56 g/mol
LogP1.51
Rot. Bonds8

About [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 162931147) has the molecular formula C26H36O11 and a molecular weight of 524.56 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID162931147
Molecular FormulaC26H36O11
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESCC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H36O11/c1-12-7-15(27)10-26(3,4)16(12)6-5-13(2)36-25-23(33)22(32)21(31)19(37-25)11-35-24(34)14-8-17(28)20(30)18(29)9-14/h7-9,13,16,19,21-23,25,28-33H,5-6,10-11H2,1-4H3/t13-,16+,19+,21-,22-,23-,25-/m1/s1
InChIKeyCBGLETFGTARBGG-LLQDUCQRSA-N
XLogP1.51
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

(4S)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 163101719
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 101093539
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
(4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11799683
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 92967419
2-[(1S,2S)-3-oxo-2-[(4R)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
CID 162861556
2-[3-oxo-2-[4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
CID 77140105
(4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014445
(4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 163014440
3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 131752058
[(2R,3S,4S,5R,6R)-6-[(1R,3R,4R)-3,4-dihydroxy-2,2,5,5-tetramethyl-3-(3-methylbut-2-enoyl)cyclopentyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163041097

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 162931147) is [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[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 [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is CBGLETFGTARBGG-LLQDUCQRSA-N. The full InChI is InChI=1S/C26H36O11/c1-12-7-15(27)10-26(3,4)16(12)6-5-13(2)36-25-23(33)22(32)21(31)19(37-25)11-35-24(34)14-8-17(28)20(30)18(29)9-14/h7-9,13,16,19,21-23,25,28-33H,5-6,10-11H2,1-4H3/t13-,16+,19+,21-,22-,23-,25-/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 524.56 g/mol, XLogP of 1.51, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162931147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).