calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)

C18H18CaO8 — CID 140565006

IUPACcalcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)
SMILESCOc1ccc(C(O)C(=O)[O-])cc1.COc1ccc(C(O)C(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C9H10O4.Ca/c2*1-13-7-4-2-6(3-5-7)8(10)9(11)12;/h2*2-5,8,10H,1H3,(H,11,12);/q;;+2/p-2
InChIKeyWIKVYMVIYFVPNV-UHFFFAOYSA-L
MW402.41 g/mol
LogP-1.42
Rot. Bonds6

About calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)

calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate) (PubChem CID 140565006) has the molecular formula C18H18CaO8 and a molecular weight of 402.41 g/mol. Its IUPAC name is calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate).

Molecular Properties

Compound Namecalcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)
PubChem CID140565006
Molecular FormulaC18H18CaO8
Molecular Weight402.41 g/mol
Exact Mass402.06
IUPAC Namecalcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)
SMILESCOc1ccc(C(O)C(=O)[O-])cc1.COc1ccc(C(O)C(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C9H10O4.Ca/c2*1-13-7-4-2-6(3-5-7)8(10)9(11)12;/h2*2-5,8,10H,1H3,(H,11,12);/q;;+2/p-2
InChIKeyWIKVYMVIYFVPNV-UHFFFAOYSA-L
XLogP-1.42
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
1-hydroxy-1-(4-methoxyphenyl)propan-2-one
CID 10080999
ethane;2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 143238154
3-hydroxy-3-(4-methoxyphenyl)-2-oxopropanoic acid
CID 70435403
(2S)-2-hydroxy-2-(4-methoxyphenyl)-N-methylacetamide
CID 92859938
propan-2-yl (2S)-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 129353793
(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687
2-(4-methoxyphenyl)hexanoate
CID 19815864
2-hydroxy-2-(4-methoxyphenyl)-N,N-dimethylethanethioamide
CID 10198432
[2-hydroxy-2-(4-methoxyphenyl)ethyl] acetate
CID 13275342
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
CID 102408394

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)?
The IUPAC name of calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate) (CID 140565006) is calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate).
What is the SMILES notation for calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)?
The canonical SMILES for calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate) is COc1ccc(C(O)C(=O)[O-])cc1.COc1ccc(C(O)C(=O)[O-])cc1.[Ca+2].
What is the InChIKey of calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)?
The InChIKey is WIKVYMVIYFVPNV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O4.Ca/c2*1-13-7-4-2-6(3-5-7)8(10)9(11)12;/h2*2-5,8,10H,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate)?
calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate) has a molecular weight of 402.41 g/mol, XLogP of -1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-hydroxy-2-(4-methoxyphenyl)acetate) is sourced from PubChem (CID 140565006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).