(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid

C13H20O5 — CID 139120347

IUPAC(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
SMILESO=C(O)[C@]12CCC[C@](CO)(C1)OC21CCOCC1
InChIInChI=1S/C13H20O5/c14-9-11-2-1-3-12(8-11,10(15)16)13(18-11)4-6-17-7-5-13/h14H,1-9H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyUZNAIBPZZGNPOF-NEPJUHHUSA-N
MW256.30 g/mol
LogP0.94
Rot. Bonds2

About (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid

(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid (PubChem CID 139120347) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
PubChem CID139120347
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
SMILESO=C(O)[C@]12CCC[C@](CO)(C1)OC21CCOCC1
InChIInChI=1S/C13H20O5/c14-9-11-2-1-3-12(8-11,10(15)16)13(18-11)4-6-17-7-5-13/h14H,1-9H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyUZNAIBPZZGNPOF-NEPJUHHUSA-N
XLogP0.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid 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
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
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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid?
The IUPAC name of (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid (CID 139120347) is (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid?
The canonical SMILES for (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid is O=C(O)[C@]12CCC[C@](CO)(C1)OC21CCOCC1.
What is the InChIKey of (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid?
The InChIKey is UZNAIBPZZGNPOF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20O5/c14-9-11-2-1-3-12(8-11,10(15)16)13(18-11)4-6-17-7-5-13/h14H,1-9H2,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid?
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid is sourced from PubChem (CID 139120347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).