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

C13H22O4 — CID 102005142

IUPAC(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCCC1(CC)O[C@]2(CO)CCC[C@]1(C(=O)O)C2
InChIInChI=1S/C13H22O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h14H,3-9H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyKENPLVUQHFBCKO-VXGBXAGGSA-N
MW242.31 g/mol
LogP1.95
Rot. Bonds4

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

(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 102005142) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID102005142
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCCC1(CC)O[C@]2(CO)CCC[C@]1(C(=O)O)C2
InChIInChI=1S/C13H22O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h14H,3-9H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyKENPLVUQHFBCKO-VXGBXAGGSA-N
XLogP1.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-7,7-diethyl-5-(hydroxymethyl)-N-methyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 139145399
7,7-diethyl-5-(hydroxymethyl)-N-methyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 102085544
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
CID 139120339
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
CID 139120336
methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate
CID 102377126
ethyl (1R,5R)-5-(hydroxymethyl)-7,7-bis(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 11575039
methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 102377121
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
1-[ethyl(dimethyl)silyl]cyclobutane-1-carboxylic acid
CID 140817145
N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]propanamide
CID 167084426
5-(methoxymethyl)bicyclo[3.1.0]hexane-1-carboxylic acid
CID 14044606
6-methyl-5-oxaspiro[3.4]octane-6-carboxylic acid
CID 130585368

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 102005142) is (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is CCC1(CC)O[C@]2(CO)CCC[C@]1(C(=O)O)C2.
What is the InChIKey of (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is KENPLVUQHFBCKO-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-13(4-2)12(10(15)16)7-5-6-11(8-12,9-14)17-13/h14H,3-9H2,1-2H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 102005142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).