(1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid

C13H20O4 — CID 11586764

IUPAC(1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=C[C@]1(CC)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2
InChIInChI=1S/C13H20O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h3,14H,1,4-9H2,2H3,(H,15,16)/t11-,12+,13-/m1/s1
InChIKeySUGMANSIERDRHB-FRRDWIJNSA-N
MW240.30 g/mol
LogP1.73
Rot. Bonds4

About (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid

(1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 11586764) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID11586764
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=C[C@]1(CC)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2
InChIInChI=1S/C13H20O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h3,14H,1,4-9H2,2H3,(H,15,16)/t11-,12+,13-/m1/s1
InChIKeySUGMANSIERDRHB-FRRDWIJNSA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid with MolForge

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Related Compounds

(1R*, 5R*)-7,7-divinyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11506958
(1R,5R,7R)-7-ethyl-5-(hydroxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120350
(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101393895
(1R,5R)-5-(hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101403598
7,7-Diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101514765
5-(Hydroxymethyl)-7,7-bis(prop-2-enyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101514766
5-(Hydroxymethyl)-7-prop-2-enyl-7-propyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101522737
7,7-Bis(but-3-enyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101522738
(7R)-5-(hydroxymethyl)-7-methyl-7-propyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101581052
(7R)-5-(hydroxymethyl)-7-methyl-7-prop-2-enyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101581053
(7S)-7-ethyl-5-(hydroxymethyl)-7-prop-2-enyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101581054
(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 102005142

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 11586764) is (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is C=C[C@]1(CC)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2.
What is the InChIKey of (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is SUGMANSIERDRHB-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h3,14H,1,4-9H2,2H3,(H,15,16)/t11-,12+,13-/m1/s1.
What are the key properties of (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-7-ethenyl-7-ethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 11586764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).