2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol

C7H12O4 — CID 14212572

IUPAC2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCOC1OC(C)C(O)C2OC12
InChIInChI=1S/C7H12O4/c1-3-4(8)5-6(11-5)7(9-2)10-3/h3-8H,1-2H3
InChIKeyMDSIQMJRYNXUKG-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.49
Rot. Bonds1

About 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol

2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 14212572) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID14212572
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCOC1OC(C)C(O)C2OC12
InChIInChI=1S/C7H12O4/c1-3-4(8)5-6(11-5)7(9-2)10-3/h3-8H,1-2H3
InChIKeyMDSIQMJRYNXUKG-UHFFFAOYSA-N
XLogP-0.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482
(2S,3R,4R,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 12904923
(2R,5R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 59892948
(2S,3R,4R,5S,6S)-6-methoxy-2,5-dimethyloxane-3,4-diol
CID 130891159
(1R,2R,4R,5S)-2,4-dimethoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 129368437
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553
(1S,2R,4R,5R,6R)-2,4-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 118517804
(2S,3R,4R,5S,6R)-4-amino-2-methoxy-6-methyloxane-3,5-diol
CID 57272442
(2R,3S,4R,5R,6R)-4-chloro-2-methoxy-6-methyloxane-3,5-diol
CID 130765052
(3S,4S,5S,6R)-2-methoxy-3,5,6-trimethyloxan-4-ol
CID 21122764
(2S,3R,4R,5R,6R)-5-fluoro-4,6-dimethoxy-2-methyloxan-3-ol
CID 130757739
(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 14212572) is 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is COC1OC(C)C(O)C2OC12.
What is the InChIKey of 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is MDSIQMJRYNXUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-4(8)5-6(11-5)7(9-2)10-3/h3-8H,1-2H3.
What are the key properties of 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 160.17 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 14212572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).