(1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane

C14H24O3 — CID 98538924

IUPAC(1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)C[C@H](O[C@@H]2CCCCO2)[C@H]2O[C@]2(C)C1
InChIInChI=1S/C14H24O3/c1-13(2)8-10(12-14(3,9-13)17-12)16-11-6-4-5-7-15-11/h10-12H,4-9H2,1-3H3/t10-,11+,12+,14+/m0/s1
InChIKeyFZQIFZSZUOJRQD-FMCLSXCISA-N
MW240.34 g/mol
LogP2.88
Rot. Bonds2

About (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane

(1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane (PubChem CID 98538924) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane
PubChem CID98538924
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane
SMILESCC1(C)C[C@H](O[C@@H]2CCCCO2)[C@H]2O[C@]2(C)C1
InChIInChI=1S/C14H24O3/c1-13(2)8-10(12-14(3,9-13)17-12)16-11-6-4-5-7-15-11/h10-12H,4-9H2,1-3H3/t10-,11+,12+,14+/m0/s1
InChIKeyFZQIFZSZUOJRQD-FMCLSXCISA-N
XLogP2.88
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

2-[(1S,2S)-2-methylcyclohexyl]oxyoxane
CID 10104198
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698
2-(oxan-2-yloxy)cyclopentan-1-ol
CID 86732994
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
2-[(2,2-dibromo-1-methylcyclopropyl)methoxy]oxane
CID 14172524
2-cycloheptyloxyoxane
CID 11735764
(2S)-2-[[(1S,6S)-8-tricyclo[4.3.1.01,6]dec-3-enyl]oxy]oxane
CID 98518565
9-methoxy-1,2,6-trimethyl-11-(oxan-2-yloxy)tricyclo[5.3.1.02,6]undecan-8-one
CID 162416550
2-[(1S)-3,4,5,5-tetramethylcyclohex-3-en-1-yl]oxyoxane
CID 57121539
N,N-dimethyl-1-[2-(oxan-2-yloxy)cyclopropyl]methanamine
CID 22325111
2-methoxyoxepane
CID 24974084

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane (CID 98538924) is (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane is CC1(C)C[C@H](O[C@@H]2CCCCO2)[C@H]2O[C@]2(C)C1.
What is the InChIKey of (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane?
The InChIKey is FZQIFZSZUOJRQD-FMCLSXCISA-N. The full InChI is InChI=1S/C14H24O3/c1-13(2)8-10(12-14(3,9-13)17-12)16-11-6-4-5-7-15-11/h10-12H,4-9H2,1-3H3/t10-,11+,12+,14+/m0/s1.
What are the key properties of (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane?
(1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane has a molecular weight of 240.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 98538924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).