(7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid

C16H22O5 — CID 91375292

IUPAC(7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid
SMILESCOc1ccccc1C(O)[C@@H](CO)CC=CCCC(=O)O
InChIInChI=1S/C16H22O5/c1-21-14-9-6-5-8-13(14)16(20)12(11-17)7-3-2-4-10-15(18)19/h2-3,5-6,8-9,12,16-17,20H,4,7,10-11H2,1H3,(H,18,19)/t12-,16?/m1/s1
InChIKeyXKLIIUPPMBPPNH-ZGTOLYCTSA-N
MW294.35 g/mol
LogP2.15
Rot. Bonds9

About (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid

(7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid (PubChem CID 91375292) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid.

Molecular Properties

Compound Name(7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid
PubChem CID91375292
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid
SMILESCOc1ccccc1C(O)[C@@H](CO)CC=CCCC(=O)O
InChIInChI=1S/C16H22O5/c1-21-14-9-6-5-8-13(14)16(20)12(11-17)7-3-2-4-10-15(18)19/h2-3,5-6,8-9,12,16-17,20H,4,7,10-11H2,1H3,(H,18,19)/t12-,16?/m1/s1
InChIKeyXKLIIUPPMBPPNH-ZGTOLYCTSA-N
XLogP2.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13,14-bis(2-methoxyphenyl)hexadec-10-enoic acid
CID 70507148
3-[1-(2-methoxyphenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65057113
4-(2-methoxyphenyl)-4-(methylamino)butanoic acid
CID 112517908
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
methyl (2S,3R)-2-amino-3-hydroxy-3-(2-methoxyphenyl)propanoate
CID 11780290
methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869
(3R)-3-(2-methoxyphenyl)hex-5-enoic acid
CID 10822802
(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid
CID 170156922
methyl 3-hydroxy-2-(2-methoxyphenyl)propanoate
CID 117244498
3-carboxypropyl(triphenyl)phosphanium;deuterio(iodo)methane;ethanol;ethyl (2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylate;(Z,7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid;(4R,5S)-4-(hydroxymethyl)-5-(2-methoxyphenyl)oxolan-2-ol;2-methoxybenzaldehyde;2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid;oxolane-2,5-dione;sulfuric acid;bromide
CID 160777643
3-[1-(2-methoxyphenyl)propylamino]propanoic acid
CID 43774787
3-(2-methoxyphenyl)-2-oxobutanoic acid
CID 70150557

Frequently Asked Questions

What is the IUPAC name of (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid?
The IUPAC name of (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid (CID 91375292) is (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid.
What is the SMILES notation for (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid?
The canonical SMILES for (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid is COc1ccccc1C(O)[C@@H](CO)CC=CCCC(=O)O.
What is the InChIKey of (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid?
The InChIKey is XKLIIUPPMBPPNH-ZGTOLYCTSA-N. The full InChI is InChI=1S/C16H22O5/c1-21-14-9-6-5-8-13(14)16(20)12(11-17)7-3-2-4-10-15(18)19/h2-3,5-6,8-9,12,16-17,20H,4,7,10-11H2,1H3,(H,18,19)/t12-,16?/m1/s1.
What are the key properties of (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid?
(7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-hydroxy-7-(hydroxymethyl)-8-(2-methoxyphenyl)oct-4-enoic acid is sourced from PubChem (CID 91375292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).