(1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane

C7H12O3 — CID 131885979

IUPAC(1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane
SMILESCO[C@H]1C[C@@H]2O[C@@H]2[C@H](C)O1
InChIInChI=1S/C7H12O3/c1-4-7-5(10-7)3-6(8-2)9-4/h4-7H,3H2,1-2H3/t4-,5-,6+,7+/m0/s1
InChIKeyYGFDVHJHXMYURX-VWDOSNQTSA-N
MW144.17 g/mol
LogP0.54
Rot. Bonds1

About (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane

(1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 131885979) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID131885979
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane
SMILESCO[C@H]1C[C@@H]2O[C@@H]2[C@H](C)O1
InChIInChI=1S/C7H12O3/c1-4-7-5(10-7)3-6(8-2)9-4/h4-7H,3H2,1-2H3/t4-,5-,6+,7+/m0/s1
InChIKeyYGFDVHJHXMYURX-VWDOSNQTSA-N
XLogP0.54
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane
CID 12817977
(3aR,6S,7aR)-6-methoxy-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 138983814
(2S,3S,4R,5S,6R)-4-methoxy-2-methyl-6-[[(1S,2S,4R,6R)-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]oxy]oxane-3,5-diol
CID 162905510
5-methoxy-2-methyloxolan-3-amine
CID 163994899
(2S,3R,4S,6S)-6-methoxy-2-methyloxane-3,4-diol
CID 12775768
(1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 101187707
6-methoxy-2,4-dimethyloxan-3-ol
CID 58831559
(2R,3R,4S,6S)-3-amino-6-methoxy-2-methyloxan-4-ol
CID 130909200
(2S,3S,5R)-5-methoxy-2-methyloxolane-3-carbaldehyde
CID 93496295
(2S,3R,4S)-4-amino-6-methoxy-2-methyloxan-3-ol
CID 70527934
(6-methoxy-2,4-dimethyloxan-3-yl) acetate
CID 20577444
(4aS,6R)-2-methoxy-4,6-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 144658267

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane (CID 131885979) is (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane is CO[C@H]1C[C@@H]2O[C@@H]2[C@H](C)O1.
What is the InChIKey of (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is YGFDVHJHXMYURX-VWDOSNQTSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-7-5(10-7)3-6(8-2)9-4/h4-7H,3H2,1-2H3/t4-,5-,6+,7+/m0/s1.
What are the key properties of (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane?
(1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 144.17 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S)-4-methoxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 131885979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).