(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid

C17H26O4 — CID 139120339

IUPAC(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
SMILESO=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CCCC1CCC2
InChIInChI=1S/C17H26O4/c18-11-15-8-3-9-16(10-15,14(19)20)17(21-15)12-4-1-5-13(17)7-2-6-12/h12-13,18H,1-11H2,(H,19,20)/t12?,13?,15-,16+,17?/m1/s1
InChIKeyNQLMPKJLMOROME-WHCAOWFFSA-N
MW294.39 g/mol
LogP2.73
Rot. Bonds2

About (1R,5R)-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 (PubChem CID 139120339) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
PubChem CID139120339
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
SMILESO=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CCCC1CCC2
InChIInChI=1S/C17H26O4/c18-11-15-8-3-9-16(10-15,14(19)20)17(21-15)12-4-1-5-13(17)7-2-6-12/h12-13,18H,1-11H2,(H,19,20)/t12?,13?,15-,16+,17?/m1/s1
InChIKeyNQLMPKJLMOROME-WHCAOWFFSA-N
XLogP2.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-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

(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
CID 139120336
(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 102005142
methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate
CID 102377126
(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
methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 102377121
1-(1-cyclohexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 19981685
spiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,4'-piperidine]-3a-carboxylic acid
CID 141032802
12-oxatetracyclo[5.2.2.12,6.02,6]dodecane
CID 13446685
9-aminobicyclo[3.3.1]nonane-9-carboxylic acid
CID 4866632
methyl 1-(3-cyclobutyloxetan-3-yl)cyclobutane-1-carboxylate
CID 116875046
1-(3-ethylcyclohexyl)cyclopentane-1-carboxylic acid
CID 79425993

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid?
The IUPAC name of (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid (CID 139120339) is (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid?
The canonical SMILES for (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid is O=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CCCC1CCC2.
What is the InChIKey of (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid?
The InChIKey is NQLMPKJLMOROME-WHCAOWFFSA-N. The full InChI is InChI=1S/C17H26O4/c18-11-15-8-3-9-16(10-15,14(19)20)17(21-15)12-4-1-5-13(17)7-2-6-12/h12-13,18H,1-11H2,(H,19,20)/t12?,13?,15-,16+,17?/m1/s1.
What are the key properties of (1R,5R)-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 has a molecular weight of 294.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid is sourced from PubChem (CID 139120339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).