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

C24H32O5 — CID 57124646

IUPAC7-[(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
SMILESCC(c1ccc(O)cc1)C(O)C=C[C@@H]1[C@H](CC=CCCCC(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C24H32O5/c1-16(17-8-10-18(25)11-9-17)21(26)13-12-20-19(22-14-15-23(20)29-22)6-4-2-3-5-7-24(27)28/h2,4,8-13,16,19-23,25-26H,3,5-7,14-15H2,1H3,(H,27,28)/t16?,19-,20+,21?,22-,23-/m0/s1
InChIKeyXAKUZHBVDGUKLO-SNYUARPXSA-N
MW400.52 g/mol
LogP4.41
Rot. Bonds10

About 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

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 (PubChem CID 57124646) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID57124646
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name7-[(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
SMILESCC(c1ccc(O)cc1)C(O)C=C[C@@H]1[C@H](CC=CCCCC(=O)O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C24H32O5/c1-16(17-8-10-18(25)11-9-17)21(26)13-12-20-19(22-14-15-23(20)29-22)6-4-2-3-5-7-24(27)28/h2,4,8-13,16,19-23,25-26H,3,5-7,14-15H2,1H3,(H,27,28)/t16?,19-,20+,21?,22-,23-/m0/s1
InChIKeyXAKUZHBVDGUKLO-SNYUARPXSA-N
XLogP4.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56611133
(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
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-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
(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
(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
7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
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,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70535263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1ccc(O)cc1)C(O)C=C[C@@H]1[C@H](CC=CCCCC(=O)O)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of 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?
The InChIKey is XAKUZHBVDGUKLO-SNYUARPXSA-N. The full InChI is InChI=1S/C24H32O5/c1-16(17-8-10-18(25)11-9-17)21(26)13-12-20-19(22-14-15-23(20)29-22)6-4-2-3-5-7-24(27)28/h2,4,8-13,16,19-23,25-26H,3,5-7,14-15H2,1H3,(H,27,28)/t16?,19-,20+,21?,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 400.52 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57124646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).