(1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane

C9H16O2 — CID 88577956

IUPAC(1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane
SMILESCCCCOC[C@H]1C[C@@H]2O[C@H]12
InChIInChI=1S/C9H16O2/c1-2-3-4-10-6-7-5-8-9(7)11-8/h7-9H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeyHPGQQZPSSYPYTJ-HRDYMLBCSA-N
MW156.22 g/mol
LogP1.59
Rot. Bonds5

About (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane

(1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane (PubChem CID 88577956) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane.

Molecular Properties

Compound Name(1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane
PubChem CID88577956
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane
SMILESCCCCOC[C@H]1C[C@@H]2O[C@H]12
InChIInChI=1S/C9H16O2/c1-2-3-4-10-6-7-5-8-9(7)11-8/h7-9H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeyHPGQQZPSSYPYTJ-HRDYMLBCSA-N
XLogP1.59
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 166063430
CID 166063430
(4R,6R)-4-azido-6-(butoxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 71056661
(2S,3R)-2-(butoxymethyl)oxetan-3-amine
CID 90365743
6-[2-(3,8-dioxatricyclo[3.2.1.02,4]octan-6-ylmethoxy)ethoxymethyl]-7-oxabicyclo[2.2.1]heptan-2-ol
CID 89385278
(2S,4R,6S)-2-(butoxymethyl)-6-propyloxan-4-ol
CID 102294671
(1R,2S,5R)-2-(butoxymethyl)-5-chlorocyclopentan-1-ol
CID 89362830
4-[2-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]-N-hydroxy-N-methylbutanamide
CID 54279485
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
[(2R,4R)-4-(hexadecoxymethyl)oxetan-2-yl]methanol
CID 139910442
(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane
CID 71267912
(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 90346827
2-ethyl-3-(hexoxymethyl)oxetane
CID 141321228

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane?
The IUPAC name of (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane (CID 88577956) is (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane.
What is the SMILES notation for (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane?
The canonical SMILES for (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane is CCCCOC[C@H]1C[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane?
The InChIKey is HPGQQZPSSYPYTJ-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-3-4-10-6-7-5-8-9(7)11-8/h7-9H,2-6H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane?
(1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane has a molecular weight of 156.22 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(butoxymethyl)-5-oxabicyclo[2.1.0]pentane is sourced from PubChem (CID 88577956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).