4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine

C9H16O2 — CID 58271297

IUPAC4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine
SMILESCC1COCCC2COCC12
InChIInChI=1S/C9H16O2/c1-7-4-10-3-2-8-5-11-6-9(7)8/h7-9H,2-6H2,1H3
InChIKeyNSCPPONAKXQBRG-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.31
Rot. Bonds

About 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine

4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine (PubChem CID 58271297) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine.

Molecular Properties

Compound Name4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine
PubChem CID58271297
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine
SMILESCC1COCCC2COCC12
InChIInChI=1S/C9H16O2/c1-7-4-10-3-2-8-5-11-6-9(7)8/h7-9H,2-6H2,1H3
InChIKeyNSCPPONAKXQBRG-UHFFFAOYSA-N
XLogP1.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine?
The IUPAC name of 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine (CID 58271297) is 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine.
What is the SMILES notation for 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine?
The canonical SMILES for 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine is CC1COCCC2COCC12.
What is the InChIKey of 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine?
The InChIKey is NSCPPONAKXQBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-4-10-3-2-8-5-11-6-9(7)8/h7-9H,2-6H2,1H3.
What are the key properties of 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine?
4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine has a molecular weight of 156.22 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepine is sourced from PubChem (CID 58271297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).