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

C21H26O4S — CID 56632362

IUPAC7-[(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
SMILESO=C(O)CCCC=CC[C@H]1[C@H](C=CC(=O)Cc2ccsc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H26O4S/c22-16(13-15-11-12-26-14-15)7-8-18-17(19-9-10-20(18)25-19)5-3-1-2-4-6-21(23)24/h1,3,7-8,11-12,14,17-20H,2,4-6,9-10,13H2,(H,23,24)/t17-,18-,19+,20-/m0/s1
InChIKeyZVWPOBDFVOXHNN-HAGHYFMRSA-N
MW374.50 g/mol
LogP4.41
Rot. Bonds10

About 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

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 (PubChem CID 56632362) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID56632362
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name7-[(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
SMILESO=C(O)CCCC=CC[C@H]1[C@H](C=CC(=O)Cc2ccsc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H26O4S/c22-16(13-15-11-12-26-14-15)7-8-18-17(19-9-10-20(18)25-19)5-3-1-2-4-6-21(23)24/h1,3,7-8,11-12,14,17-20H,2,4-6,9-10,13H2,(H,23,24)/t17-,18-,19+,20-/m0/s1
InChIKeyZVWPOBDFVOXHNN-HAGHYFMRSA-N
XLogP4.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(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
4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498062
(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
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639
(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-[(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-(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-[(1R,2R,3R,4S)-3-(phenoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54038465
7-[(1R,2S,3S,4S)-3-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54059802
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCC=CC[C@H]1[C@H](C=CC(=O)Cc2ccsc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 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?
The InChIKey is ZVWPOBDFVOXHNN-HAGHYFMRSA-N. The full InChI is InChI=1S/C21H26O4S/c22-16(13-15-11-12-26-14-15)7-8-18-17(19-9-10-20(18)25-19)5-3-1-2-4-6-21(23)24/h1,3,7-8,11-12,14,17-20H,2,4-6,9-10,13H2,(H,23,24)/t17-,18-,19+,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 374.50 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56632362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).