methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate

C17H28O4 — CID 102377126

IUPACmethyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate
SMILESCOC(=O)[C@]12CCC[C@](CO)(C1)OC21C(C)CCCC1C
InChIInChI=1S/C17H28O4/c1-12-6-4-7-13(2)17(12)16(14(19)20-3)9-5-8-15(10-16,11-18)21-17/h12-13,18H,4-11H2,1-3H3/t12?,13?,15-,16+,17?/m1/s1
InChIKeySIPGYGWNFVEYBF-WHCAOWFFSA-N
MW296.41 g/mol
LogP2.68
Rot. Bonds2

About methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate

methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate (PubChem CID 102377126) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate
PubChem CID102377126
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate
SMILESCOC(=O)[C@]12CCC[C@](CO)(C1)OC21C(C)CCCC1C
InChIInChI=1S/C17H28O4/c1-12-6-4-7-13(2)17(12)16(14(19)20-3)9-5-8-15(10-16,11-18)21-17/h12-13,18H,4-11H2,1-3H3/t12?,13?,15-,16+,17?/m1/s1
InChIKeySIPGYGWNFVEYBF-WHCAOWFFSA-N
XLogP2.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate with MolForge

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Related Compounds

(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
CID 139120339
methyl (5S,7S)-7-cyclopropyl-7-(1,3-dibromopropyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 102377121
(1S,5R)-7,7-diethyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 102005142
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
CID 139120336
7,7-diethyl-5-(hydroxymethyl)-N-methyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 102085544
(1S,5S)-7,7-diethyl-5-(hydroxymethyl)-N-methyl-6-oxabicyclo[3.2.1]octane-1-carboxamide
CID 139145399
5-methoxycarbonylbicyclo[3.1.0]hexane-1-carboxylic acid
CID 23423440
methyl 1-(3-cyclobutyloxetan-3-yl)cyclobutane-1-carboxylate
CID 116875046
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 1-(1-aminocyclopropyl)cyclopentane-1-carboxylate
CID 115016491
methyl 1-[cyclopentyl(methyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184272
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate (CID 102377126) is methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate is COC(=O)[C@]12CCC[C@](CO)(C1)OC21C(C)CCCC1C.
What is the InChIKey of methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate?
The InChIKey is SIPGYGWNFVEYBF-WHCAOWFFSA-N. The full InChI is InChI=1S/C17H28O4/c1-12-6-4-7-13(2)17(12)16(14(19)20-3)9-5-8-15(10-16,11-18)21-17/h12-13,18H,4-11H2,1-3H3/t12?,13?,15-,16+,17?/m1/s1.
What are the key properties of methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate?
methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 102377126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).