1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane

C21H34O2 — CID 143264205

IUPAC1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CCC(C(C2CCC3CC3(C)C2)C2CCC3OC3(C)C2)O1
InChIInChI=1S/C21H34O2/c1-13-4-8-17(22-13)19(14-5-7-16-12-20(16,2)10-14)15-6-9-18-21(3,11-15)23-18/h13-19H,4-12H2,1-3H3
InChIKeyNGEVGBHKVZXDJX-UHFFFAOYSA-N
MW318.50 g/mol
LogP4.95
Rot. Bonds3

About 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane

1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 143264205) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID143264205
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CCC(C(C2CCC3CC3(C)C2)C2CCC3OC3(C)C2)O1
InChIInChI=1S/C21H34O2/c1-13-4-8-17(22-13)19(14-5-7-16-12-20(16,2)10-14)15-6-9-18-21(3,11-15)23-18/h13-19H,4-12H2,1-3H3
InChIKeyNGEVGBHKVZXDJX-UHFFFAOYSA-N
XLogP4.95
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane (CID 143264205) is 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane is CC1CCC(C(C2CCC3CC3(C)C2)C2CCC3OC3(C)C2)O1.
What is the InChIKey of 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NGEVGBHKVZXDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-13-4-8-17(22-13)19(14-5-7-16-12-20(16,2)10-14)15-6-9-18-21(3,11-15)23-18/h13-19H,4-12H2,1-3H3.
What are the key properties of 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane?
1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 318.50 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methyl-3-bicyclo[4.1.0]heptanyl)-(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143264205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).