(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid

C20H28O4 — CID 70399996

IUPAC(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1COC[C@@H]1COCCc1ccccc1
InChIInChI=1S/C20H28O4/c21-20(22)11-7-2-1-6-10-18-14-24-16-19(18)15-23-13-12-17-8-4-3-5-9-17/h1,3-6,8-9,18-19H,2,7,10-16H2,(H,21,22)/b6-1-/t18-,19-/m0/s1
InChIKeyMZENTTBVKNAHSK-VAAVRZMISA-N
MW332.44 g/mol
LogP3.71
Rot. Bonds11

About (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid (PubChem CID 70399996) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
PubChem CID70399996
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1COC[C@@H]1COCCc1ccccc1
InChIInChI=1S/C20H28O4/c21-20(22)11-7-2-1-6-10-18-14-24-16-19(18)15-23-13-12-17-8-4-3-5-9-17/h1,3-6,8-9,18-19H,2,7,10-16H2,(H,21,22)/b6-1-/t18-,19-/m0/s1
InChIKeyMZENTTBVKNAHSK-VAAVRZMISA-N
XLogP3.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
7-[(3R,4S)-4-(pent-2-enoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 54555946
(Z)-7-[(3R,4S)-4-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl]hept-5-enoic acid
CID 88704163
7-[(3R,4S)-4-[2-(cyclopentylmethoxy)ethyl]oxolan-3-yl]hept-5-enoic acid
CID 70399564
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoic acid
CID 142078244
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
(Z)-7-[(1S,3R,4S,5S)-3-[(E)-5-phenylpent-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 142858559

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid (CID 70399996) is (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1COC[C@@H]1COCCc1ccccc1.
What is the InChIKey of (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid?
The InChIKey is MZENTTBVKNAHSK-VAAVRZMISA-N. The full InChI is InChI=1S/C20H28O4/c21-20(22)11-7-2-1-6-10-18-14-24-16-19(18)15-23-13-12-17-8-4-3-5-9-17/h1,3-6,8-9,18-19H,2,7,10-16H2,(H,21,22)/b6-1-/t18-,19-/m0/s1.
What are the key properties of (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70399996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).