cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)

C22H28O10 — CID 67408860

IUPACcyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)
SMILESCOc1cc(C(=O)O)ccc1O.COc1cc(C(=O)O)ccc1O.OC1CCCC(O)C1
InChIInChI=1S/2C8H8O4.C6H12O2/c2*1-12-7-4-5(8(10)11)2-3-6(7)9;7-5-2-1-3-6(8)4-5/h2*2-4,9H,1H3,(H,10,11);5-8H,1-4H2
InChIKeyHKFXTNDARWOMHQ-UHFFFAOYSA-N
MW452.46 g/mol
LogP2.48
Rot. Bonds4

About cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)

cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid) (PubChem CID 67408860) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid).

Molecular Properties

Compound Namecyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)
PubChem CID67408860
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Namecyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)
SMILESCOc1cc(C(=O)O)ccc1O.COc1cc(C(=O)O)ccc1O.OC1CCCC(O)C1
InChIInChI=1S/2C8H8O4.C6H12O2/c2*1-12-7-4-5(8(10)11)2-3-6(7)9;7-5-2-1-3-6(8)4-5/h2*2-4,9H,1H3,(H,10,11);5-8H,1-4H2
InChIKeyHKFXTNDARWOMHQ-UHFFFAOYSA-N
XLogP2.48
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679
4-methoxy-3-piperidin-4-yloxybenzoic acid
CID 117053793
[(1R,3R)-3-(4-hydroxy-3-methoxybenzoyl)oxycyclopentyl] 4-hydroxy-3-methoxybenzoate
CID 67003249
[2-(4-hydroxy-3-methoxybenzoyl)oxycyclohexyl] 4-hydroxy-3-methoxybenzoate
CID 67411034
4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 158397827
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
4-hydroxy-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 110463703
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
3-hydroxy-4-methoxybenzoic acid
CID 12575
3-methoxy-4-(oxan-4-yloxy)benzoic acid
CID 63935592

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)?
The IUPAC name of cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid) (CID 67408860) is cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid).
What is the SMILES notation for cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)?
The canonical SMILES for cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid) is COc1cc(C(=O)O)ccc1O.COc1cc(C(=O)O)ccc1O.OC1CCCC(O)C1.
What is the InChIKey of cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)?
The InChIKey is HKFXTNDARWOMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O4.C6H12O2/c2*1-12-7-4-5(8(10)11)2-3-6(7)9;7-5-2-1-3-6(8)4-5/h2*2-4,9H,1H3,(H,10,11);5-8H,1-4H2.
What are the key properties of cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid)?
cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid) has a molecular weight of 452.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-diol;bis(4-hydroxy-3-methoxybenzoic acid) is sourced from PubChem (CID 67408860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).