(12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one

C19H21NO3S — CID 70914814

IUPAC(12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one
SMILESC[C@H]1OC(=O)C2=C1N1CCc3ccccc3C1CC21CCCS1=O
InChIInChI=1S/C19H21NO3S/c1-12-17-16(18(21)23-12)19(8-4-10-24(19)22)11-15-14-6-3-2-5-13(14)7-9-20(15)17/h2-3,5-6,12,15H,4,7-11H2,1H3/t12-,15?,19?,24?/m1/s1
InChIKeyMWGNUMNVUQCSQY-PILNCXGDSA-N
MW343.45 g/mol
LogP2.47
Rot. Bonds

About (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one

(12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one (PubChem CID 70914814) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one.

Molecular Properties

Compound Name(12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one
PubChem CID70914814
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one
SMILESC[C@H]1OC(=O)C2=C1N1CCc3ccccc3C1CC21CCCS1=O
InChIInChI=1S/C19H21NO3S/c1-12-17-16(18(21)23-12)19(8-4-10-24(19)22)11-15-14-6-3-2-5-13(14)7-9-20(15)17/h2-3,5-6,12,15H,4,7-11H2,1H3/t12-,15?,19?,24?/m1/s1
InChIKeyMWGNUMNVUQCSQY-PILNCXGDSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one?
The IUPAC name of (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one (CID 70914814) is (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one.
What is the SMILES notation for (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one?
The canonical SMILES for (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one is C[C@H]1OC(=O)C2=C1N1CCc3ccccc3C1CC21CCCS1=O.
What is the InChIKey of (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one?
The InChIKey is MWGNUMNVUQCSQY-PILNCXGDSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-12-17-16(18(21)23-12)19(8-4-10-24(19)22)11-15-14-6-3-2-5-13(14)7-9-20(15)17/h2-3,5-6,12,15H,4,7-11H2,1H3/t12-,15?,19?,24?/m1/s1.
What are the key properties of (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one?
(12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one has a molecular weight of 343.45 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-methyl-1'-oxospiro[13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-16,2'-thiolane]-14-one is sourced from PubChem (CID 70914814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).