(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid

C22H30O4 — CID 70490173

IUPAC(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
SMILESCC(c1ccccc1)C(O)/C=C/[C@@H]1COC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H30O4/c1-17(18-9-6-4-7-10-18)21(23)14-13-20-16-26-15-19(20)11-5-2-3-8-12-22(24)25/h2,4-7,9-10,13-14,17,19-21,23H,3,8,11-12,15-16H2,1H3,(H,24,25)/b5-2-,14-13+/t17?,19-,20+,21?/m0/s1
InChIKeyVNLXNQOKDWCXKS-ZMGQEALXSA-N
MW358.48 g/mol
LogP4.17
Rot. Bonds10

About (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid (PubChem CID 70490173) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
PubChem CID70490173
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
SMILESCC(c1ccccc1)C(O)/C=C/[C@@H]1COC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H30O4/c1-17(18-9-6-4-7-10-18)21(23)14-13-20-16-26-15-19(20)11-5-2-3-8-12-22(24)25/h2,4-7,9-10,13-14,17,19-21,23H,3,8,11-12,15-16H2,1H3,(H,24,25)/b5-2-,14-13+/t17?,19-,20+,21?/m0/s1
InChIKeyVNLXNQOKDWCXKS-ZMGQEALXSA-N
XLogP4.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
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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Related Compounds

7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-3-phenylprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70435075
7-[(1S,2S,3R,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70489951
7-[(3R,4R)-4-(3-cyclohexyl-3-oxoprop-1-enyl)oxolan-3-yl]hept-5-enoic acid
CID 56635555
(Z)-7-[(3R,4S)-4-(2-phenylsulfanylethyl)oxolan-3-yl]hept-5-enoic acid
CID 70486962
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
(Z)-7-[(3R,4S)-4-(phenoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70488027
(Z)-7-[(1S,2R,3S,4R)-3-[(E,3S,4S)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-4-enoic acid
CID 177428675
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
(Z)-7-[(3R,4S)-4-(2-phenylethoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 70399996
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid (CID 70490173) is (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid is CC(c1ccccc1)C(O)/C=C/[C@@H]1COC[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid?
The InChIKey is VNLXNQOKDWCXKS-ZMGQEALXSA-N. The full InChI is InChI=1S/C22H30O4/c1-17(18-9-6-4-7-10-18)21(23)14-13-20-16-26-15-19(20)11-5-2-3-8-12-22(24)25/h2,4-7,9-10,13-14,17,19-21,23H,3,8,11-12,15-16H2,1H3,(H,24,25)/b5-2-,14-13+/t17?,19-,20+,21?/m0/s1.
What are the key properties of (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 70490173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).