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

C13H14O4 — CID 11557705

IUPAC(1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESC#CC1(C#C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2
InChIInChI=1S/C13H14O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h1-2,14H,5-9H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyKIUWNJVFSXSPHK-NEPJUHHUSA-N
MW234.25 g/mol
LogP0.40
Rot. Bonds2

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

(1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 11557705) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID11557705
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESC#CC1(C#C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2
InChIInChI=1S/C13H14O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h1-2,14H,5-9H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyKIUWNJVFSXSPHK-NEPJUHHUSA-N
XLogP0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.0^1.5^]undecan-2-one
CID 11586651
(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 73020744
7,7-Di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 90712969
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
7,7-Dicyclobutyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139059613
(1R,5R)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120343
(1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid
CID 139120346
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
CID 139120347
(1R,5R,7R)-7-ethyl-5-(hydroxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120350
ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 11575039
methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 11651710

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 11557705) is (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is C#CC1(C#C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2.
What is the InChIKey of (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is KIUWNJVFSXSPHK-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h1-2,14H,5-9H2,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 11557705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).