(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C25H32O4 — CID 70469726

IUPAC(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCC(C)(C(=O)/C=C/[C@H]1C(C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2)c1ccccc1
InChIInChI=1S/C25H32O4/c1-25(2,18-10-6-5-7-11-18)23(26)17-14-20-19(21-15-16-22(20)29-21)12-8-3-4-9-13-24(27)28/h3,5-8,10-11,14,17,19-22H,4,9,12-13,15-16H2,1-2H3,(H,27,28)/b8-3-,17-14+/t19?,20-,21+,22-/m0/s1
InChIKeyPDGUNRMLESZUNZ-OTXDHOJBSA-N
MW396.53 g/mol
LogP5.08
Rot. Bonds10

About (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70469726) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70469726
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCC(C)(C(=O)/C=C/[C@H]1C(C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2)c1ccccc1
InChIInChI=1S/C25H32O4/c1-25(2,18-10-6-5-7-11-18)23(26)17-14-20-19(21-15-16-22(20)29-21)12-8-3-4-9-13-24(27)28/h3,5-8,10-11,14,17,19-22H,4,9,12-13,15-16H2,1-2H3,(H,27,28)/b8-3-,17-14+/t19?,20-,21+,22-/m0/s1
InChIKeyPDGUNRMLESZUNZ-OTXDHOJBSA-N
XLogP5.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.08
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

7-[(1R,2S,3S,4S)-3-(3-oxo-4-thiophen-3-ylbut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56632362
(Z)-7-[(1R,2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70469368
(Z)-7-[(1R,2S,3S,4S)-3-[(E)-4-cyclopentyl-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70449413
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-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70535263
7-[(1R,2S,3S,4S)-3-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54059802
7-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70469726) is (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CC(C)(C(=O)/C=C/[C@H]1C(C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2)c1ccccc1.
What is the InChIKey of (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is PDGUNRMLESZUNZ-OTXDHOJBSA-N. The full InChI is InChI=1S/C25H32O4/c1-25(2,18-10-6-5-7-11-18)23(26)17-14-20-19(21-15-16-22(20)29-21)12-8-3-4-9-13-24(27)28/h3,5-8,10-11,14,17,19-22H,4,9,12-13,15-16H2,1-2H3,(H,27,28)/b8-3-,17-14+/t19?,20-,21+,22-/m0/s1.
What are the key properties of (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 396.53 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,3S,4S)-3-[(E)-4-methyl-3-oxo-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70469726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).