[(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate

C50H44O19 — CID 160542804

IUPAC[(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate
SMILESCc1c(O)cc(C(=O)O[C@H]2Cc3cc(O)ccc3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O.Cc1c(O)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C25H22O10.C25H22O9/c1-11-17(27)5-14(6-18(11)28)24(32)35-22-10-13-4-16(26)3-2-12(13)9-21(22)34-25(33)15-7-19(29)23(31)20(30)8-15;1-12-17(26)6-15(7-18(12)27)24(31)33-21-10-13-4-2-3-5-14(13)11-22(21)34-25(32)16-8-19(28)23(30)20(29)9-16/h2-8,21-22,26-31H,9-10H2,1H3;2-9,21-22,26-30H,10-11H2,1H3/t2*21-,22+/m10/s1
InChIKeyQXABAXTUMPXQEA-WJVAFOSCSA-N
MW948.88 g/mol
LogP5.85
Rot. Bonds8

About [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate

[(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate (PubChem CID 160542804) has the molecular formula C50H44O19 and a molecular weight of 948.88 g/mol. Its IUPAC name is [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate
PubChem CID160542804
Molecular FormulaC50H44O19
Molecular Weight948.88 g/mol
Exact Mass948.25
IUPAC Name[(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate
SMILESCc1c(O)cc(C(=O)O[C@H]2Cc3cc(O)ccc3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O.Cc1c(O)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C25H22O10.C25H22O9/c1-11-17(27)5-14(6-18(11)28)24(32)35-22-10-13-4-16(26)3-2-12(13)9-21(22)34-25(33)15-7-19(29)23(31)20(30)8-15;1-12-17(26)6-15(7-18(12)27)24(31)33-21-10-13-4-2-3-5-14(13)11-22(21)34-25(32)16-8-19(28)23(30)20(29)9-16/h2-8,21-22,26-31H,9-10H2,1H3;2-9,21-22,26-30H,10-11H2,1H3/t2*21-,22+/m10/s1
InChIKeyQXABAXTUMPXQEA-WJVAFOSCSA-N
XLogP5.85
TPSA327.73 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500948.88
LogP ≤ 55.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

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'}

Analyze [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate with MolForge

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Related Compounds

[(2R,3S)-6-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2R,3S)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate
CID 160638500
[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate
CID 158024063
[(2S,3S)-6-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 25133183
[(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate
CID 89296608
[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxycyclohexyl] 3,4-dihydroxy-5-methylbenzoate
CID 58076374
[3-(4-phenylmethoxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-phenylmethoxybenzoate
CID 76756661
[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate
CID 71127936
(2,3,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
CID 118481881
[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 123535379
[(2S,3R)-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 166479708
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
CID 160928712
[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
CID 102151025

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate?
The IUPAC name of [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate (CID 160542804) is [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate.
What is the SMILES notation for [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate?
The canonical SMILES for [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate is Cc1c(O)cc(C(=O)O[C@H]2Cc3cc(O)ccc3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O.Cc1c(O)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1O.
What is the InChIKey of [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate?
The InChIKey is QXABAXTUMPXQEA-WJVAFOSCSA-N. The full InChI is InChI=1S/C25H22O10.C25H22O9/c1-11-17(27)5-14(6-18(11)28)24(32)35-22-10-13-4-16(26)3-2-12(13)9-21(22)34-25(33)15-7-19(29)23(31)20(30)8-15;1-12-17(26)6-15(7-18(12)27)24(31)33-21-10-13-4-2-3-5-14(13)11-22(21)34-25(32)16-8-19(28)23(30)20(29)9-16/h2-8,21-22,26-31H,9-10H2,1H3;2-9,21-22,26-30H,10-11H2,1H3/t2*21-,22+/m10/s1.
What are the key properties of [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate?
[(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate has a molecular weight of 948.88 g/mol, XLogP of 5.85, 8 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate;[(2S,3R)-3-(3,4,5-trihydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dihydroxy-4-methylbenzoate is sourced from PubChem (CID 160542804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).