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

C7H10O3 — CID 10011998

IUPAC(1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCCC[C@H]1OC(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C7H10O3/c1-2-3-4-5-6(10-5)7(8)9-4/h4-6H,2-3H2,1H3/t4-,5-,6-/m1/s1
InChIKeyKFAKMKKMARUPNZ-HSUXUTPPSA-N
MW142.15 g/mol
LogP0.48
Rot. Bonds2

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

(1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 10011998) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID10011998
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCCC[C@H]1OC(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C7H10O3/c1-2-3-4-5-6(10-5)7(8)9-4/h4-6H,2-3H2,1H3/t4-,5-,6-/m1/s1
InChIKeyKFAKMKKMARUPNZ-HSUXUTPPSA-N
XLogP0.48
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
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-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 10329696
(1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 10987485
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 131861335
(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
CID 100992278
4-butyl-3-methyloxetan-2-one
CID 173294472
(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one
CID 11076883
N-[(2R,3S,4R)-4-methyl-5-oxo-2-propyloxolan-3-yl]acetamide
CID 11401374
2,3-dipropyl-1,4-dioxacyclotetradecane-5,14-dione
CID 139948458
(4R,5S)-4-methyl-5-propyl-1,3-oxazolidin-2-one
CID 55298752
(2S,3S)-2-methyl-3-propyloxirane
CID 22844896
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 10011998) is (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is CCC[C@H]1OC(=O)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is KFAKMKKMARUPNZ-HSUXUTPPSA-N. The full InChI is InChI=1S/C7H10O3/c1-2-3-4-5-6(10-5)7(8)9-4/h4-6H,2-3H2,1H3/t4-,5-,6-/m1/s1.
What are the key properties of (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 142.15 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10011998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).