(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane

C9H16O2 — CID 126664173

IUPAC(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane
SMILESCCCCOC1C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C9H16O2/c1-2-3-4-10-7-5-8-9(6-7)11-8/h7-9H,2-6H2,1H3/t7?,8-,9+
InChIKeyYAFFYDXXMZUTET-CBLAIPOGSA-N
MW156.22 g/mol
LogP1.73
Rot. Bonds4

About (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane

(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane (PubChem CID 126664173) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane
PubChem CID126664173
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane
SMILESCCCCOC1C[C@@H]2O[C@@H]2C1
InChIInChI=1S/C9H16O2/c1-2-3-4-10-7-5-8-9(6-7)11-8/h7-9H,2-6H2,1H3/t7?,8-,9+
InChIKeyYAFFYDXXMZUTET-CBLAIPOGSA-N
XLogP1.73
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.73
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

butoxycyclobutane
CID 54057236
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
3-heptoxy-N-methylcyclobutan-1-amine
CID 66356812
heptoxycyclopropane
CID 54099544
4-butoxy-1-methylpiperidine;ethane
CID 143443948
3,4-dioctadecyl-7-oxabicyclo[4.1.0]heptane
CID 88774683
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
1-bromo-3-(2-butoxyethoxy)cyclobutane
CID 66345122
(2S,4S)-4-butoxy-2-ethylpyrrolidine
CID 99994451

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane (CID 126664173) is (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane is CCCCOC1C[C@@H]2O[C@@H]2C1.
What is the InChIKey of (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane?
The InChIKey is YAFFYDXXMZUTET-CBLAIPOGSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-3-4-10-7-5-8-9(6-7)11-8/h7-9H,2-6H2,1H3/t7?,8-,9+.
What are the key properties of (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane?
(1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane has a molecular weight of 156.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-butoxy-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 126664173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).