(3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid

C22H28O6 — CID 168900338

IUPAC(3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC(C(=O)O)=C[C@H]1c1c(O)cc(CCCCC)cc1OCC(=O)O
InChIInChI=1S/C22H28O6/c1-4-5-6-7-14-8-18(23)21(19(9-14)28-12-20(24)25)17-11-15(22(26)27)10-16(17)13(2)3/h8-9,11,16-17,23H,2,4-7,10,12H2,1,3H3,(H,24,25)(H,26,27)/t16-,17+/m0/s1
InChIKeyXVARZXSYBMSHQR-DLBZAZTESA-N
MW388.46 g/mol
LogP4.28
Rot. Bonds10

About (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid

(3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid (PubChem CID 168900338) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid
PubChem CID168900338
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC(C(=O)O)=C[C@H]1c1c(O)cc(CCCCC)cc1OCC(=O)O
InChIInChI=1S/C22H28O6/c1-4-5-6-7-14-8-18(23)21(19(9-14)28-12-20(24)25)17-11-15(22(26)27)10-16(17)13(2)3/h8-9,11,16-17,23H,2,4-7,10,12H2,1,3H3,(H,24,25)(H,26,27)/t16-,17+/m0/s1
InChIKeyXVARZXSYBMSHQR-DLBZAZTESA-N
XLogP4.28
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(6-ethyl-3-methylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenoxy]acetic acid
CID 145469946
2-[3-hydroxy-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethylcarbamic acid
CID 69189934
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320
azanide;dichloroplatinum(2+);bis(3-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]propanoic acid)
CID 165154305
3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
azanide;dichloroplatinum(2+);bis(3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol)
CID 165154319
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentyl-3-phenoxyphenol
CID 134535502
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
sodium [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] sulfate
CID 175947452
3-[methoxy(methyl)phosphoryl]oxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575587

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid (CID 168900338) is (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid is C=C(C)[C@@H]1CC(C(=O)O)=C[C@H]1c1c(O)cc(CCCCC)cc1OCC(=O)O.
What is the InChIKey of (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid?
The InChIKey is XVARZXSYBMSHQR-DLBZAZTESA-N. The full InChI is InChI=1S/C22H28O6/c1-4-5-6-7-14-8-18(23)21(19(9-14)28-12-20(24)25)17-11-15(22(26)27)10-16(17)13(2)3/h8-9,11,16-17,23H,2,4-7,10,12H2,1,3H3,(H,24,25)(H,26,27)/t16-,17+/m0/s1.
What are the key properties of (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid?
(3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[2-(carboxymethoxy)-6-hydroxy-4-pentylphenyl]-4-prop-1-en-2-ylcyclopentene-1-carboxylic acid is sourced from PubChem (CID 168900338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).