(2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one

C33H49NO4 — CID 126648140

IUPAC(2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one
SMILESC/C(=C\CC/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)N1CCOCC1
InChIInChI=1S/C33H49NO4/c1-23(13-9-15-25(3)32(36)34-19-21-37-22-20-34)11-8-12-24(2)14-10-17-33(7)18-16-29-28(6)30(35)26(4)27(5)31(29)38-33/h11,14-15,35H,8-10,12-13,16-22H2,1-7H3/b23-11+,24-14+,25-15+
InChIKeyCQRDGJYWQGYJMY-SRLKKDCTSA-N
MW523.76 g/mol
LogP7.44
Rot. Bonds10

About (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one

(2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one (PubChem CID 126648140) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one.

Molecular Properties

Compound Name(2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one
PubChem CID126648140
Molecular FormulaC33H49NO4
Molecular Weight523.76 g/mol
Exact Mass523.37
IUPAC Name(2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one
SMILESC/C(=C\CC/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)N1CCOCC1
InChIInChI=1S/C33H49NO4/c1-23(13-9-15-25(3)32(36)34-19-21-37-22-20-34)11-8-12-24(2)14-10-17-33(7)18-16-29-28(6)30(35)26(4)27(5)31(29)38-33/h11,14-15,35H,8-10,12-13,16-22H2,1-7H3/b23-11+,24-14+,25-15+
InChIKeyCQRDGJYWQGYJMY-SRLKKDCTSA-N
XLogP7.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one?
The IUPAC name of (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one (CID 126648140) is (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one.
What is the SMILES notation for (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one?
The canonical SMILES for (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one is C/C(=C\CC/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)N1CCOCC1.
What is the InChIKey of (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one?
The InChIKey is CQRDGJYWQGYJMY-SRLKKDCTSA-N. The full InChI is InChI=1S/C33H49NO4/c1-23(13-9-15-25(3)32(36)34-19-21-37-22-20-34)11-8-12-24(2)14-10-17-33(7)18-16-29-28(6)30(35)26(4)27(5)31(29)38-33/h11,14-15,35H,8-10,12-13,16-22H2,1-7H3/b23-11+,24-14+,25-15+.
What are the key properties of (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one?
(2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one has a molecular weight of 523.76 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one is sourced from PubChem (CID 126648140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).