7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid

C24H30O4 — CID 56611133

IUPAC7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
SMILESCC(c1ccccc1)C(O)C=C[C@@H]1[C@H](CC=CCC=CC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H30O4/c1-17(18-9-5-4-6-10-18)21(25)14-13-20-19(22-15-16-23(20)28-22)11-7-2-3-8-12-24(26)27/h2,4-10,12-14,17,19-23,25H,3,11,15-16H2,1H3,(H,26,27)/t17?,19-,20+,21?,22-,23+/m0/s1
InChIKeyBUFWZRKDBSESPF-DFOVIUGKSA-N
MW382.50 g/mol
LogP4.48
Rot. Bonds9

About 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid

7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid (PubChem CID 56611133) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
PubChem CID56611133
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
SMILESCC(c1ccccc1)C(O)C=C[C@@H]1[C@H](CC=CCC=CC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H30O4/c1-17(18-9-5-4-6-10-18)21(25)14-13-20-19(22-15-16-23(20)28-22)11-7-2-3-8-12-24(26)27/h2,4-10,12-14,17,19-23,25H,3,11,15-16H2,1H3,(H,26,27)/t17?,19-,20+,21?,22-,23+/m0/s1
InChIKeyBUFWZRKDBSESPF-DFOVIUGKSA-N
XLogP4.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid with MolForge

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Related Compounds

(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,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646
(2E,5Z)-7-[(1S,2S,3R,4R)-3-(3-hydroxy-3-phenylpropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 70458443
(2E,5Z)-7-[(1S,2S,3S,4R)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 70453624
(Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide
CID 88676682
(2E,5Z)-7-[(1R,2R,3S,4S)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
CID 70481532
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
(2E,5Z)-7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dien-3-ol
CID 70487473
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56631227
5,6-dihydroxy-7-[(1S,2S,3R,4R)-3-[3-(oxan-2-yloxy)-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54194675
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The IUPAC name of 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid (CID 56611133) is 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid is CC(c1ccccc1)C(O)C=C[C@@H]1[C@H](CC=CCC=CC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
The InChIKey is BUFWZRKDBSESPF-DFOVIUGKSA-N. The full InChI is InChI=1S/C24H30O4/c1-17(18-9-5-4-6-10-18)21(25)14-13-20-19(22-15-16-23(20)28-22)11-7-2-3-8-12-24(26)27/h2,4-10,12-14,17,19-23,25H,3,11,15-16H2,1H3,(H,26,27)/t17?,19-,20+,21?,22-,23+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid?
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid has a molecular weight of 382.50 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid is sourced from PubChem (CID 56611133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).