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

C21H36O4 — CID 57117528

IUPAC(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
SMILESCCCCCCOC[C@H]1C(CC=CCC[C@@H](C)C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H36O4/c1-3-4-5-9-14-24-15-18-17(19-12-13-20(18)25-19)11-8-6-7-10-16(2)21(22)23/h6,8,16-20H,3-5,7,9-15H2,1-2H3,(H,22,23)/t16-,17?,18+,19-,20+/m1/s1
InChIKeySQUZVVJTFVIJPB-OWIYKUFQSA-N
MW352.52 g/mol
LogP4.82
Rot. Bonds13

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

(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid (PubChem CID 57117528) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid.

Molecular Properties

Compound Name(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
PubChem CID57117528
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
SMILESCCCCCCOC[C@H]1C(CC=CCC[C@@H](C)C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H36O4/c1-3-4-5-9-14-24-15-18-17(19-12-13-20(18)25-19)11-8-6-7-10-16(2)21(22)23/h6,8,16-20H,3-5,7,9-15H2,1-2H3,(H,22,23)/t16-,17?,18+,19-,20+/m1/s1
InChIKeySQUZVVJTFVIJPB-OWIYKUFQSA-N
XLogP4.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
CID 10384295
(E)-4-[[(1S,2R,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]but-2-enoic acid
CID 18599947
(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
CID 54243285
(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane
CID 54523522
7-[(1S,2S,3S,4R)-3-(hex-2-ynoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54147344
(5Z)-7-[(1S,2S,3R,4R)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676002
(5Z)-7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88676039
[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate
CID 88661234
(Z)-7-[(1R,2R,3S,4S)-3-[[(E)-hex-2-enoxy]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70490463
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide
CID 70432090
4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol
CID 70432031

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid?
The IUPAC name of (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid (CID 57117528) is (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid.
What is the SMILES notation for (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid?
The canonical SMILES for (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid is CCCCCCOC[C@H]1C(CC=CCC[C@@H](C)C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid?
The InChIKey is SQUZVVJTFVIJPB-OWIYKUFQSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-4-5-9-14-24-15-18-17(19-12-13-20(18)25-19)11-8-6-7-10-16(2)21(22)23/h6,8,16-20H,3-5,7,9-15H2,1-2H3,(H,22,23)/t16-,17?,18+,19-,20+/m1/s1.
What are the key properties of (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid?
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid has a molecular weight of 352.52 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid is sourced from PubChem (CID 57117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).