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

C17H26O4 — CID 139059613

IUPAC(1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESO=C(O)[C@]12CCC[C@](CO)(C1)OC2(C1CCC1)C1CCC1
InChIInChI=1S/C17H26O4/c18-11-15-8-3-9-16(10-15,14(19)20)17(21-15,12-4-1-5-12)13-6-2-7-13/h12-13,18H,1-11H2,(H,19,20)/t15-,16+/m1/s1
InChIKeyCOCXCGAZKOUVDB-CVEARBPZSA-N
MW294.39 g/mol
LogP2.73
Rot. Bonds4

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

(1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 139059613) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID139059613
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESO=C(O)[C@]12CCC[C@](CO)(C1)OC2(C1CCC1)C1CCC1
InChIInChI=1S/C17H26O4/c18-11-15-8-3-9-16(10-15,14(19)20)17(21-15,12-4-1-5-12)13-6-2-7-13/h12-13,18H,1-11H2,(H,19,20)/t15-,16+/m1/s1
InChIKeyCOCXCGAZKOUVDB-CVEARBPZSA-N
XLogP2.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-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
(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
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
(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
methyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 11651710
ethyl (1R,5R)-7,7-diethynyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 11687566
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 139059613) is (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is O=C(O)[C@]12CCC[C@](CO)(C1)OC2(C1CCC1)C1CCC1.
What is the InChIKey of (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is COCXCGAZKOUVDB-CVEARBPZSA-N. The full InChI is InChI=1S/C17H26O4/c18-11-15-8-3-9-16(10-15,14(19)20)17(21-15,12-4-1-5-12)13-6-2-7-13/h12-13,18H,1-11H2,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-7,7-di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 139059613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).