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

C13H22O4 — CID 102005143

IUPAC(1R,5S)-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-/m0/s1
InChIKeyKENPLVUQHFBCKO-RYUDHWBXSA-N
MW242.31 g/mol
LogP1.95
Rot. Bonds4

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

(1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 102005143) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID102005143
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1R,5S)-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-/m0/s1
InChIKeyKENPLVUQHFBCKO-RYUDHWBXSA-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

(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one
CID 163139753
(1R*, 5R*)-7,7-divinyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11506958
(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
8-Hydroxy-5-(hydroxymethyl)-3,6-dioxatricyclo[6.3.1.01,5]dodecan-2-one
CID 91334120
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
(1R,5R)-7,7-diethyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040011
8-Hydroxy-5-hydroxymethyl-3,6-dioxatricyclo[6.3.1.0^1.5^]dodecan-2-one
CID 139059518

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 102005143) is (1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,5S)-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 (1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is KENPLVUQHFBCKO-RYUDHWBXSA-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-/m0/s1.
What are the key properties of (1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(1R,5S)-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 (1R,5S)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 102005143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).