(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

C8H10O3 — CID 139260403

IUPAC(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESC[C@@]12O[C@@H]1[C@@H](C1CC1)OC2=O
InChIInChI=1S/C8H10O3/c1-8-6(11-8)5(4-2-3-4)10-7(8)9/h4-6H,2-3H2,1H3/t5-,6-,8-/m1/s1
InChIKeyQNJSOLSDEXFKMO-ATRFCDNQSA-N
MW154.16 g/mol
LogP0.48
Rot. Bonds1

About (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 139260403) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID139260403
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESC[C@@]12O[C@@H]1[C@@H](C1CC1)OC2=O
InChIInChI=1S/C8H10O3/c1-8-6(11-8)5(4-2-3-4)10-7(8)9/h4-6H,2-3H2,1H3/t5-,6-,8-/m1/s1
InChIKeyQNJSOLSDEXFKMO-ATRFCDNQSA-N
XLogP0.48
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 139260404
(2R,6S)-5,5-dichloro-3-oxatricyclo[5.2.1.02,6]decan-4-one
CID 146162418
(1R,2R,6R,8R)-4,4,8-trimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 54567245
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
(3aR,4S,7S,7aR)-7-hydroxy-2,2,4,7-tetramethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 139081909
(1S,2R,6S,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
CID 12513637
3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 163437517
[(1R,2S,4S,6R,7S,8R,10R,11S,13S,15R,19R,22S,24R)-11-acetyloxy-13-hydroxy-7,21,21-trimethyl-8-[(1S,2R,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate
CID 24879072
(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one
CID 11275238
(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 11423597
5,5,11,11-tetramethyl-3,9-dioxatricyclo[6.3.0.02,6]undecane-4,10-dione
CID 170152284
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 139260403) is (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is C[C@@]12O[C@@H]1[C@@H](C1CC1)OC2=O.
What is the InChIKey of (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is QNJSOLSDEXFKMO-ATRFCDNQSA-N. The full InChI is InChI=1S/C8H10O3/c1-8-6(11-8)5(4-2-3-4)10-7(8)9/h4-6H,2-3H2,1H3/t5-,6-,8-/m1/s1.
What are the key properties of (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 154.16 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 139260403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).