(1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one

C22H25NO4S — CID 70579848

IUPAC(1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2C(N3CCOCC3)[C@H](C[C@H]2OCc2ccc(-c3cccs3)cc2)O1
InChIInChI=1S/C22H25NO4S/c24-21-12-17-18(13-19(27-21)22(17)23-7-9-25-10-8-23)26-14-15-3-5-16(6-4-15)20-2-1-11-28-20/h1-6,11,17-19,22H,7-10,12-14H2/t17-,18-,19+,22?/m1/s1
InChIKeyNKWDNWGBCBNUGY-AGQFNQOXSA-N
MW399.51 g/mol
LogP3.34
Rot. Bonds5

About (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one

(1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 70579848) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID70579848
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2C(N3CCOCC3)[C@H](C[C@H]2OCc2ccc(-c3cccs3)cc2)O1
InChIInChI=1S/C22H25NO4S/c24-21-12-17-18(13-19(27-21)22(17)23-7-9-25-10-8-23)26-14-15-3-5-16(6-4-15)20-2-1-11-28-20/h1-6,11,17-19,22H,7-10,12-14H2/t17-,18-,19+,22?/m1/s1
InChIKeyNKWDNWGBCBNUGY-AGQFNQOXSA-N
XLogP3.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one (CID 70579848) is (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one is O=C1C[C@H]2C(N3CCOCC3)[C@H](C[C@H]2OCc2ccc(-c3cccs3)cc2)O1.
What is the InChIKey of (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is NKWDNWGBCBNUGY-AGQFNQOXSA-N. The full InChI is InChI=1S/C22H25NO4S/c24-21-12-17-18(13-19(27-21)22(17)23-7-9-25-10-8-23)26-14-15-3-5-16(6-4-15)20-2-1-11-28-20/h1-6,11,17-19,22H,7-10,12-14H2/t17-,18-,19+,22?/m1/s1.
What are the key properties of (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one?
(1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 399.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-8-morpholin-4-yl-6-[(4-thiophen-2-ylphenyl)methoxy]-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 70579848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).