(1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one

C12H14O3 — CID 11217998

IUPAC(1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC[C@H]2[C@@H](CCCc3ccco3)[C@@H]12
InChIInChI=1S/C12H14O3/c13-12-11-9(10(11)7-15-12)5-1-3-8-4-2-6-14-8/h2,4,6,9-11H,1,3,5,7H2/t9-,10+,11-/m1/s1
InChIKeyFBOFCRKKLPFRQG-OUAUKWLOSA-N
MW206.24 g/mol
LogP2.02
Rot. Bonds4

About (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11217998) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11217998
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC[C@H]2[C@@H](CCCc3ccco3)[C@@H]12
InChIInChI=1S/C12H14O3/c13-12-11-9(10(11)7-15-12)5-1-3-8-4-2-6-14-8/h2,4,6,9-11H,1,3,5,7H2/t9-,10+,11-/m1/s1
InChIKeyFBOFCRKKLPFRQG-OUAUKWLOSA-N
XLogP2.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Isobutyl-2-furanpropionate
CID 7733
Isoamyl 3-(2-furan)propionate
CID 538506
3-(5-Methyl-2-furyl)butanal
CID 3578033
4-(Fur-2-yl)benzoic acid
CID 5138791
(S)-Bilobanone
CID 12308753
5-(Furan-2-yl)-3-hydroxycyclohex-2-enone
CID 658692
(3Z)-5-(2-methylpropyl)-3-[(5-phenylfuran-2-yl)methylidene]furan-2(3H)-one
CID 1918570
Ethyl 6-(furan-2-yl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 659443
5-(2-Furyl)cyclohexane-1,3-dione
CID 699513
Caprariolide A
CID 10634166
2-Phenylfuran
CID 519363
2-(3-Phenylpropyl)furan
CID 529780

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one (CID 11217998) is (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one is O=C1OC[C@H]2[C@@H](CCCc3ccco3)[C@@H]12.
What is the InChIKey of (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is FBOFCRKKLPFRQG-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H14O3/c13-12-11-9(10(11)7-15-12)5-1-3-8-4-2-6-14-8/h2,4,6,9-11H,1,3,5,7H2/t9-,10+,11-/m1/s1.
What are the key properties of (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 206.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-6-[3-(furan-2-yl)propyl]-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11217998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).