3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid

C21H36O5 — CID 54253501

IUPAC3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid
SMILESCCCCC(C)(C)C(O)C=C[C@@H]1[C@H](CCOCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H36O5/c1-4-5-12-21(2,3)19(22)9-6-15-16(18-8-7-17(15)26-18)10-13-25-14-11-20(23)24/h6,9,15-19,22H,4-5,7-8,10-14H2,1-3H3,(H,23,24)/t15-,16+,17-,18+,19?/m1/s1
InChIKeyQYKHFICLBRSPPW-AQVVAKNZSA-N
MW368.51 g/mol
LogP3.79
Rot. Bonds12

About 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid

3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid (PubChem CID 54253501) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid
PubChem CID54253501
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid
SMILESCCCCC(C)(C)C(O)C=C[C@@H]1[C@H](CCOCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H36O5/c1-4-5-12-21(2,3)19(22)9-6-15-16(18-8-7-17(15)26-18)10-13-25-14-11-20(23)24/h6,9,15-19,22H,4-5,7-8,10-14H2,1-3H3,(H,23,24)/t15-,16+,17-,18+,19?/m1/s1
InChIKeyQYKHFICLBRSPPW-AQVVAKNZSA-N
XLogP3.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1R,2S,3S,4S)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54203153
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
7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 75007233
4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57061864
4-[2-[(1R,2R,3S,4S)-3-[(E)-4,4-dimethyl-3-oxooct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]butanoic acid
CID 18598397
(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
4-[2-[(1S,2S,3R,4R)-3-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 67903612
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid
CID 70478357
(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70434968
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 10905349
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 156681966

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid (CID 54253501) is 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid is CCCCC(C)(C)C(O)C=C[C@@H]1[C@H](CCOCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid?
The InChIKey is QYKHFICLBRSPPW-AQVVAKNZSA-N. The full InChI is InChI=1S/C21H36O5/c1-4-5-12-21(2,3)19(22)9-6-15-16(18-8-7-17(15)26-18)10-13-25-14-11-20(23)24/h6,9,15-19,22H,4-5,7-8,10-14H2,1-3H3,(H,23,24)/t15-,16+,17-,18+,19?/m1/s1.
What are the key properties of 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid?
3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid has a molecular weight of 368.51 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid is sourced from PubChem (CID 54253501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).