6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one

C22H31NO4S — CID 12941367

IUPAC6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2C(OCc3ccc(C4CCCCC4)s3)CC(O1)C2N1CCOCC1
InChIInChI=1S/C22H31NO4S/c24-21-12-17-18(13-19(27-21)22(17)23-8-10-25-11-9-23)26-14-16-6-7-20(28-16)15-4-2-1-3-5-15/h6-7,15,17-19,22H,1-5,8-14H2
InChIKeyGRZJYGBVKIWZAB-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.72
Rot. Bonds5

About 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one

6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 12941367) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID12941367
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Name6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2C(OCc3ccc(C4CCCCC4)s3)CC(O1)C2N1CCOCC1
InChIInChI=1S/C22H31NO4S/c24-21-12-17-18(13-19(27-21)22(17)23-8-10-25-11-9-23)26-14-16-6-7-20(28-16)15-4-2-1-3-5-15/h6-7,15,17-19,22H,1-5,8-14H2
InChIKeyGRZJYGBVKIWZAB-UHFFFAOYSA-N
XLogP3.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one (CID 12941367) is 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one is O=C1CC2C(OCc3ccc(C4CCCCC4)s3)CC(O1)C2N1CCOCC1.
What is the InChIKey of 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is GRZJYGBVKIWZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S/c24-21-12-17-18(13-19(27-21)22(17)23-8-10-25-11-9-23)26-14-16-6-7-20(28-16)15-4-2-1-3-5-15/h6-7,15,17-19,22H,1-5,8-14H2.
What are the key properties of 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one?
6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 405.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclohexylthiophen-2-yl)methoxy]-8-morpholin-4-yl-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 12941367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).