(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one

C12H18O3 — CID 154790726

IUPAC(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC(C)=CC[C@]12CC(COC1=O)CC2O
InChIInChI=1S/C12H18O3/c1-8(2)3-4-12-6-9(5-10(12)13)7-15-11(12)14/h3,9-10,13H,4-7H2,1-2H3/t9?,10?,12-/m1/s1
InChIKeySUNCJWCQYMBYLA-RTYFJBAXSA-N
MW210.27 g/mol
LogP1.66
Rot. Bonds2

About (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one

(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 154790726) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID154790726
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC(C)=CC[C@]12CC(COC1=O)CC2O
InChIInChI=1S/C12H18O3/c1-8(2)3-4-12-6-9(5-10(12)13)7-15-11(12)14/h3,9-10,13H,4-7H2,1-2H3/t9?,10?,12-/m1/s1
InChIKeySUNCJWCQYMBYLA-RTYFJBAXSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3,4-dihydroxy-3-methyloxolan-2-one
CID 10997077
(1R,5R)-1-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 15389012
(1R)-1-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 67594160
(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione
CID 23731136
(3S,5R)-3,4-dibenzyl-3-(3-methylbut-2-enyl)-5-phenylmorpholin-2-one
CID 10410163
(1R)-1-(3-methylbut-2-enyl)-6-oxocyclohex-2-ene-1-carboxylic acid
CID 102597110
(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 174188241
(4R)-4-(2,2-dimethylpropanoyl)-4-(3-methylbut-2-enyl)oxetan-2-one
CID 162697130
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
(3S,4R,5S,6R)-3-acetyl-3-amino-4,5,6-trihydroxyoxepan-2-one
CID 66683734
2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
CID 5370992
4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 70558886

Frequently Asked Questions

What is the IUPAC name of (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one (CID 154790726) is (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one is CC(C)=CC[C@]12CC(COC1=O)CC2O.
What is the InChIKey of (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is SUNCJWCQYMBYLA-RTYFJBAXSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)3-4-12-6-9(5-10(12)13)7-15-11(12)14/h3,9-10,13H,4-7H2,1-2H3/t9?,10?,12-/m1/s1.
What are the key properties of (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one?
(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 154790726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).