7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C21H32O4 — CID 54235165

IUPAC7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(O)C#C[C@H]1[C@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H32O4/c1-2-3-6-9-16(22)12-13-18-17(19-14-15-20(18)25-19)10-7-4-5-8-11-21(23)24/h4,7,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16?,17-,18-,19+,20-/m0/s1
InChIKeyQMAZEITXJSIFPI-JPSKQPRPSA-N
MW348.48 g/mol
LogP3.93
Rot. Bonds10

About 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54235165) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54235165
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCC(O)C#C[C@H]1[C@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H32O4/c1-2-3-6-9-16(22)12-13-18-17(19-14-15-20(18)25-19)10-7-4-5-8-11-21(23)24/h4,7,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16?,17-,18-,19+,20-/m0/s1
InChIKeyQMAZEITXJSIFPI-JPSKQPRPSA-N
XLogP3.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70514984
(Z)-7-[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961
(Z)-7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54276704
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(Z)-7-[(1R,2R,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
(Z)-7-[(1R,2R,3S,4S)-3-(octylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510676
7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 90881718

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54235165) is 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCC(O)C#C[C@H]1[C@H](CC=CCCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is QMAZEITXJSIFPI-JPSKQPRPSA-N. The full InChI is InChI=1S/C21H32O4/c1-2-3-6-9-16(22)12-13-18-17(19-14-15-20(18)25-19)10-7-4-5-8-11-21(23)24/h4,7,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/t16?,17-,18-,19+,20-/m0/s1.
What are the key properties of 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 348.48 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,4S)-3-(3-hydroxyoct-1-ynyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54235165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).