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

C14H16O4 — CID 11651710

IUPACmethyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESC#CC1(C#C)O[C@]2(CO)CCC[C@@]1(C(=O)OC)C2
InChIInChI=1S/C14H16O4/c1-4-14(5-2)13(11(16)17-3)8-6-7-12(9-13,10-15)18-14/h1-2,15H,6-10H2,3H3/t12-,13+/m1/s1
InChIKeyJMHFBAYVVOGCGH-OLZOCXBDSA-N
MW248.28 g/mol
LogP0.49
Rot. Bonds2

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

methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 11651710) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID11651710
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESC#CC1(C#C)O[C@]2(CO)CCC[C@@]1(C(=O)OC)C2
InChIInChI=1S/C14H16O4/c1-4-14(5-2)13(11(16)17-3)8-6-7-12(9-13,10-15)18-14/h1-2,15H,6-10H2,3H3/t12-,13+/m1/s1
InChIKeyJMHFBAYVVOGCGH-OLZOCXBDSA-N
XLogP0.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R*, 5R*)-7,7-diethylnyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11557705
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
(1R*, 3S*)-3-acetoxymethyl-1-(1-S-ethyl-oxiranyl)-3-hydroxy-cyclohexanecarboxylic acid methyl ester
CID 11680989
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (CID 11651710) is methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is C#CC1(C#C)O[C@]2(CO)CCC[C@@]1(C(=O)OC)C2.
What is the InChIKey of methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is JMHFBAYVVOGCGH-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-14(5-2)13(11(16)17-3)8-6-7-12(9-13,10-15)18-14/h1-2,15H,6-10H2,3H3/t12-,13+/m1/s1.
What are the key properties of methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 11651710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).