(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

C24H32O4 — CID 177428675

IUPAC(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
SMILESC[C@@H](c1ccccc1)[C@@H](O)/C=C/[C@H]1[C@@H](CC/C=C\CCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H32O4/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/h2-6,9-10,13-14,17,19-23,25H,7-8,11-12,15-16H2,1H3,(H,26,27)/b3-2-,14-13+/t17-,19+,20-,21-,22-,23+/m0/s1
InChIKeyGAWVZNSZFMELTG-SWFFCMHKSA-N
MW384.52 g/mol
LogP4.70
Rot. Bonds10

About (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

(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 (PubChem CID 177428675) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177428675
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(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
SMILESC[C@@H](c1ccccc1)[C@@H](O)/C=C/[C@H]1[C@@H](CC/C=C\CCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C24H32O4/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/h2-6,9-10,13-14,17,19-23,25H,7-8,11-12,15-16H2,1H3,(H,26,27)/b3-2-,14-13+/t17-,19+,20-,21-,22-,23+/m0/s1
InChIKeyGAWVZNSZFMELTG-SWFFCMHKSA-N
XLogP4.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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
(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
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56605715
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597570
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
(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
7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198
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
(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-[(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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](c1ccccc1)[C@@H](O)/C=C/[C@H]1[C@@H](CC/C=C\CCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (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?
The InChIKey is GAWVZNSZFMELTG-SWFFCMHKSA-N. The full InChI is InChI=1S/C24H32O4/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/h2-6,9-10,13-14,17,19-23,25H,7-8,11-12,15-16H2,1H3,(H,26,27)/b3-2-,14-13+/t17-,19+,20-,21-,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177428675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).