sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate

C31H45NaO5 — CID 58598234

IUPACsodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CCC(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C31H46O5.Na/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35;/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35);/q;+1/p-1/t26-,28?;/m1./s1
InChIKeyHJLWGBXRBHMONV-UFTHRRPOSA-M
MW520.69 g/mol
LogP2.02
Rot. Bonds13

About sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate

sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate (PubChem CID 58598234) has the molecular formula C31H45NaO5 and a molecular weight of 520.69 g/mol. Its IUPAC name is sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate.

Molecular Properties

Compound Namesodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
PubChem CID58598234
Molecular FormulaC31H45NaO5
Molecular Weight520.69 g/mol
Exact Mass520.32
IUPAC Namesodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CCC(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C31H46O5.Na/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35;/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35);/q;+1/p-1/t26-,28?;/m1./s1
InChIKeyHJLWGBXRBHMONV-UFTHRRPOSA-M
XLogP2.02
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate?
The IUPAC name of sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate (CID 58598234) is sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate.
What is the SMILES notation for sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate?
The canonical SMILES for sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CCC(=O)[O-])c(C)c1.[Na+].
What is the InChIKey of sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate?
The InChIKey is HJLWGBXRBHMONV-UFTHRRPOSA-M. The full InChI is InChI=1S/C31H46O5.Na/c1-8-31(9-2,24-12-10-23(21(3)18-24)11-16-28(33)30(5,6)7)25-13-15-27(22(4)19-25)36-20-26(32)14-17-29(34)35;/h10,12-13,15,18-19,26,28,32-33H,8-9,11,14,16-17,20H2,1-7H3,(H,34,35);/q;+1/p-1/t26-,28?;/m1./s1.
What are the key properties of sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate?
sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate has a molecular weight of 520.69 g/mol, XLogP of 2.02, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate is sourced from PubChem (CID 58598234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).