methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate

C16H24O4 — CID 102377117

IUPACmethyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCC(CO)(C1)OC2(C1CC1)C1CC1
InChIInChI=1S/C16H24O4/c1-19-13(18)15-8-2-7-14(9-15,10-17)20-16(15,11-3-4-11)12-5-6-12/h11-12,17H,2-10H2,1H3/t14?,15-/m1/s1
InChIKeyILPAUYZLVSVBRK-YSSOQSIOSA-N
MW280.36 g/mol
LogP2.04
Rot. Bonds4

About methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate

methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 102377117) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID102377117
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12CCCC(CO)(C1)OC2(C1CC1)C1CC1
InChIInChI=1S/C16H24O4/c1-19-13(18)15-8-2-7-14(9-15,10-17)20-16(15,11-3-4-11)12-5-6-12/h11-12,17H,2-10H2,1H3/t14?,15-/m1/s1
InChIKeyILPAUYZLVSVBRK-YSSOQSIOSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate with MolForge

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Related Compounds

(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
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-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid;hydrate
CID 139040009
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
(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120344
(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,4S,5R)-4-[(1S,2S)-1,2-dihydroxy-2-(hydroxymethyl)-3,3-dimethylcyclopropyl]-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 18645656

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate (CID 102377117) is methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@@]12CCCC(CO)(C1)OC2(C1CC1)C1CC1.
What is the InChIKey of methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is ILPAUYZLVSVBRK-YSSOQSIOSA-N. The full InChI is InChI=1S/C16H24O4/c1-19-13(18)15-8-2-7-14(9-15,10-17)20-16(15,11-3-4-11)12-5-6-12/h11-12,17H,2-10H2,1H3/t14?,15-/m1/s1.
What are the key properties of methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate?
methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 102377117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).