[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate

C27H24O17 — CID 102151025

IUPAC[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[C@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H24O17/c28-11-1-8(2-12(29)19(11)35)25(39)42-18-7-17(34)23(43-26(40)9-3-13(30)20(36)14(31)4-9)24(22(18)38)44-27(41)10-5-15(32)21(37)16(33)6-10/h1-6,17-18,22-24,28-38H,7H2/t17-,18-,22+,23+,24+/m1/s1
InChIKeyUAFWRQZWFGVUSJ-FFCPMTHWSA-N
MW620.47 g/mol
LogP0.14
Rot. Bonds6

About [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate

[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate (PubChem CID 102151025) has the molecular formula C27H24O17 and a molecular weight of 620.47 g/mol. Its IUPAC name is [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
PubChem CID102151025
Molecular FormulaC27H24O17
Molecular Weight620.47 g/mol
Exact Mass620.10
IUPAC Name[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[C@H]1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H24O17/c28-11-1-8(2-12(29)19(11)35)25(39)42-18-7-17(34)23(43-26(40)9-3-13(30)20(36)14(31)4-9)24(22(18)38)44-27(41)10-5-15(32)21(37)16(33)6-10/h1-6,17-18,22-24,28-38H,7H2/t17-,18-,22+,23+,24+/m1/s1
InChIKeyUAFWRQZWFGVUSJ-FFCPMTHWSA-N
XLogP0.14
TPSA301.43 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.47
LogP ≤ 50.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2,3,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
CID 118481881
(3,4,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
CID 118481877
[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 123535379
(3,4,5,13,14,20,21,22-octahydroxy-8,17-dioxo-9,16-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate
CID 15593117
[(1R,3R)-3-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4,5-trihydroxybenzoate
CID 59350343
cis-(3R,5S)-1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 162940618
[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163015860
[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate
CID 58076374
[(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 56835101
[(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11650696
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11714751
3,5-dihydroxy-1,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 78189359

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate (CID 102151025) is [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[C@H]1O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate?
The InChIKey is UAFWRQZWFGVUSJ-FFCPMTHWSA-N. The full InChI is InChI=1S/C27H24O17/c28-11-1-8(2-12(29)19(11)35)25(39)42-18-7-17(34)23(43-26(40)9-3-13(30)20(36)14(31)4-9)24(22(18)38)44-27(41)10-5-15(32)21(37)16(33)6-10/h1-6,17-18,22-24,28-38H,7H2/t17-,18-,22+,23+,24+/m1/s1.
What are the key properties of [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate?
[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate has a molecular weight of 620.47 g/mol, XLogP of 0.14, 6 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102151025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).