(1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one

C9H14O2 — CID 130844481

IUPAC(1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)C[C@]12CCC(=O)[C@H]1O2
InChIInChI=1S/C9H14O2/c1-6(2)5-9-4-3-7(10)8(9)11-9/h6,8H,3-5H2,1-2H3/t8-,9-/m1/s1
InChIKeyDPCGISVWFVQDCK-RKDXNWHRSA-N
MW154.21 g/mol
LogP1.53
Rot. Bonds2

About (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one

(1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 130844481) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID130844481
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)C[C@]12CCC(=O)[C@H]1O2
InChIInChI=1S/C9H14O2/c1-6(2)5-9-4-3-7(10)8(9)11-9/h6,8H,3-5H2,1-2H3/t8-,9-/m1/s1
InChIKeyDPCGISVWFVQDCK-RKDXNWHRSA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-(3-methylbutyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 86165493
(1S,5R)-5-[(2-methylphenyl)methyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 102452321
6-decyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 71380450
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
1-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane
CID 15441964
2,2-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
CID 23303482
6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 135065825
3-hydroxy-5-methyl-5-(2-methylpropyl)oxolan-2-one
CID 139987843
7-methyl-5-(2-methylpropyl)-8-propan-2-yl-2,6-dioxabicyclo[3.2.1]octane
CID 59650741
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 126591630
(2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]cyclohexan-1-one
CID 88930954
(3R)-3-methyl-3-(2-methylpropyl)oxolane-2,5-dione
CID 94840979

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one (CID 130844481) is (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one is CC(C)C[C@]12CCC(=O)[C@H]1O2.
What is the InChIKey of (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is DPCGISVWFVQDCK-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)5-9-4-3-7(10)8(9)11-9/h6,8H,3-5H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 130844481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).