(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid

C30H52O8 — CID 139120344

IUPAC(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCC(C)C1(C(C)C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2.CC(C)C1(C(C)C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2
InChIInChI=1S/2C15H26O4/c2*1-10(2)15(11(3)4)14(12(17)18)7-5-6-13(8-14,9-16)19-15/h2*10-11,16H,5-9H2,1-4H3,(H,17,18)/t2*13-,14+/m11/s1
InChIKeyHFZVAFCZJTZYRG-WXFXZJKZSA-N
MW540.74 g/mol
LogP4.89
Rot. Bonds8

About (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid

(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 139120344) has the molecular formula C30H52O8 and a molecular weight of 540.74 g/mol. Its IUPAC name is (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID139120344
Molecular FormulaC30H52O8
Molecular Weight540.74 g/mol
Exact Mass540.37
IUPAC Name(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESCC(C)C1(C(C)C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2.CC(C)C1(C(C)C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2
InChIInChI=1S/2C15H26O4/c2*1-10(2)15(11(3)4)14(12(17)18)7-5-6-13(8-14,9-16)19-15/h2*10-11,16H,5-9H2,1-4H3,(H,17,18)/t2*13-,14+/m11/s1
InChIKeyHFZVAFCZJTZYRG-WXFXZJKZSA-N
XLogP4.89
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.74
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
CID 139120334
(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate
CID 139120337
(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
(1R,5S,7R)-5-ethyl-7-(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 11673044
(1R,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101393895
7,7-Diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101514765
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
CID 101522739
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,7'-bicyclo[2.2.1]heptane]-1-carboxylic acid
CID 101522740
(7R)-5-(hydroxymethyl)-7-methyl-7-propyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 101581052

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 139120344) is (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is CC(C)C1(C(C)C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2.CC(C)C1(C(C)C)O[C@]2(CO)CCC[C@@]1(C(=O)O)C2.
What is the InChIKey of (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is HFZVAFCZJTZYRG-WXFXZJKZSA-N. The full InChI is InChI=1S/2C15H26O4/c2*1-10(2)15(11(3)4)14(12(17)18)7-5-6-13(8-14,9-16)19-15/h2*10-11,16H,5-9H2,1-4H3,(H,17,18)/t2*13-,14+/m11/s1.
What are the key properties of (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 540.74 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 139120344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).