[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate

C21H22O8 — CID 67003249

IUPAC[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2CC[C@@H](OC(=O)c3ccc(O)c(OC)c3)C2)ccc1O
InChIInChI=1S/C21H22O8/c1-26-18-9-12(3-7-16(18)22)20(24)28-14-5-6-15(11-14)29-21(25)13-4-8-17(23)19(10-13)27-2/h3-4,7-10,14-15,22-23H,5-6,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyBMDYAKVUCFGMDG-HUUCEWRRSA-N
MW402.40 g/mol
LogP3.05
Rot. Bonds6

About [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate

[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate (PubChem CID 67003249) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
PubChem CID67003249
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2CC[C@@H](OC(=O)c3ccc(O)c(OC)c3)C2)ccc1O
InChIInChI=1S/C21H22O8/c1-26-18-9-12(3-7-16(18)22)20(24)28-14-5-6-15(11-14)29-21(25)13-4-8-17(23)19(10-13)27-2/h3-4,7-10,14-15,22-23H,5-6,11H2,1-2H3/t14-,15-/m1/s1
InChIKeyBMDYAKVUCFGMDG-HUUCEWRRSA-N
XLogP3.05
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate with MolForge

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxy-3-methoxybenzoate
CID 122423267
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-hydroxy-3-methoxybenzoate
CID 933171
(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) 4-hydroxy-3-methoxybenzoate
CID 162923228
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
[3-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 58512760
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)
CID 67408860
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate (CID 67003249) is [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)O[C@@H]2CC[C@@H](OC(=O)c3ccc(O)c(OC)c3)C2)ccc1O.
What is the InChIKey of [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate?
The InChIKey is BMDYAKVUCFGMDG-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22O8/c1-26-18-9-12(3-7-16(18)22)20(24)28-14-5-6-15(11-14)29-21(25)13-4-8-17(23)19(10-13)27-2/h3-4,7-10,14-15,22-23H,5-6,11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate?
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate has a molecular weight of 402.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 67003249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).