(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine

C37H48ClN3O6S — CID 158422917

About (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine

(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine (PubChem CID 158422917) has the molecular formula C37H48ClN3O6S and a molecular weight of 698.33 g/mol. Its IUPAC name is (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine.

Molecular Properties

• Compound Name: (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine
• PubChem CID: 158422917
• Molecular Formula: C37H48ClN3O6S
• Molecular Weight: 698.33 g/mol
• Exact Mass: 697.30
• IUPAC Name: (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine
• SMILES: C1COCCN1.C[C@@H]1[C@@H](C)C/C=C/C(C=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C33H39ClN2O5S.C4H9NO/c1-21-5-3-6-26(18-37)28-11-8-25(28)17-36-19-33(14-4-7-23-15-27(34)10-12-29(23)33)20-41-31-13-9-24(16-30(31)36)32(38)35-42(39,40)22(21)2;1-3-6-4-2-5-1/h3,6,9-10,12-13,15-16,18,21-22,25-26,28H,4-5,7-8,11,14,17,19-20H2,1-2H3,(H,35,38);5H,1-4H2/b6-3+;/t21-,22+,25-,26?,28+,33-;/m0./s1
• InChIKey: HARYIAMCDGOKPP-VNISKADUSA-N
• XLogP: 5.30
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.33
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine?

The IUPAC name of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine (CID 158422917) is (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine.

What is the SMILES notation for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine?

The canonical SMILES for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine is C1COCCN1.C[C@@H]1[C@@H](C)C/C=C/C(C=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine?

The InChIKey is HARYIAMCDGOKPP-VNISKADUSA-N. The full InChI is InChI=1S/C33H39ClN2O5S.C4H9NO/c1-21-5-3-6-26(18-37)28-11-8-25(28)17-36-19-33(14-4-7-23-15-27(34)10-12-29(23)33)20-41-31-13-9-24(16-30(31)36)32(38)35-42(39,40)22(21)2;1-3-6-4-2-5-1/h3,6,9-10,12-13,15-16,18,21-22,25-26,28H,4-5,7-8,11,14,17,19-20H2,1-2H3,(H,35,38);5H,1-4H2/b6-3+;/t21-,22+,25-,26?,28+,33-;/m0./s1.

What are the key properties of (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine?

(3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine has a molecular weight of 698.33 g/mol, XLogP of 5.30, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;morpholine is sourced from PubChem (CID 158422917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).