(1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane

C10H16O3 — CID 10261797

IUPAC(1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane
SMILESC=CCC[C@H]1OC(OCC)[C@@H]2O[C@H]12
InChIInChI=1S/C10H16O3/c1-3-5-6-7-8-9(13-8)10(12-7)11-4-2/h3,7-10H,1,4-6H2,2H3/t7-,8-,9-,10?/m1/s1
InChIKeyXIHQUTVOMMPLHO-PBVVMKELSA-N
MW184.23 g/mol
LogP1.48
Rot. Bonds5

About (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane

(1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 10261797) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID10261797
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane
SMILESC=CCC[C@H]1OC(OCC)[C@@H]2O[C@H]12
InChIInChI=1S/C10H16O3/c1-3-5-6-7-8-9(13-8)10(12-7)11-4-2/h3,7-10H,1,4-6H2,2H3/t7-,8-,9-,10?/m1/s1
InChIKeyXIHQUTVOMMPLHO-PBVVMKELSA-N
XLogP1.48
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2,3-diethoxyoxirane
CID 10701862
[(2R,3R,4S,5R,6S)-2-but-3-enyl-5-ethoxycarbonyloxy-4,6-dimethoxyoxan-3-yl] ethyl carbonate
CID 101247633
4-methoxy-2,2-dimethyl-6-pent-4-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 123243953
(2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane
CID 10866483
[(3aR,6R,6aR)-4-ethoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 45094512
3,4-diethoxydioxetane
CID 59986645
(2S,3R,5S,6S)-2,3,5,6-tetraethoxy-4-methyloxane
CID 162134537
(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
2-ethoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 548249
(2R,3R,4R,5R)-2-ethoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 14353032
(2S,5S)-2-ethoxy-6-ethyloxane-3,4,5-triol
CID 167273619

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane (CID 10261797) is (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane is C=CCC[C@H]1OC(OCC)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is XIHQUTVOMMPLHO-PBVVMKELSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-5-6-7-8-9(13-8)10(12-7)11-4-2/h3,7-10H,1,4-6H2,2H3/t7-,8-,9-,10?/m1/s1.
What are the key properties of (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane?
(1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 184.23 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 10261797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).