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

C31H45NO4 — CID 126648142

IUPAC(2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-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)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)N1CCOCC1
InChIInChI=1S/C31H45NO4/c1-23(11-7-13-25(3)30(34)32-17-19-35-20-18-32)9-6-10-24(2)12-8-15-31(5)16-14-27-22-28(33)21-26(4)29(27)36-31/h9,12-13,21-22,33H,6-8,10-11,14-20H2,1-5H3/b23-9+,24-12+,25-13+
InChIKeyNWZJIQLCSWAPBG-IOTYRJQZSA-N
MW495.70 g/mol
LogP6.82
Rot. Bonds10

About (2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-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-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one (PubChem CID 126648142) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is (2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-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-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one
PubChem CID126648142
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name(2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-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)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)N1CCOCC1
InChIInChI=1S/C31H45NO4/c1-23(11-7-13-25(3)30(34)32-17-19-35-20-18-32)9-6-10-24(2)12-8-15-31(5)16-14-27-22-28(33)21-26(4)29(27)36-31/h9,12-13,21-22,33H,6-8,10-11,14-20H2,1-5H3/b23-9+,24-12+,25-13+
InChIKeyNWZJIQLCSWAPBG-IOTYRJQZSA-N
XLogP6.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.82
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'}

Analyze (2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-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-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one (CID 126648142) is (2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-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-2,8-dimethyl-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-2,8-dimethyl-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)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)N1CCOCC1.
What is the InChIKey of (2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one?
The InChIKey is NWZJIQLCSWAPBG-IOTYRJQZSA-N. The full InChI is InChI=1S/C31H45NO4/c1-23(11-7-13-25(3)30(34)32-17-19-35-20-18-32)9-6-10-24(2)12-8-15-31(5)16-14-27-22-28(33)21-26(4)29(27)36-31/h9,12-13,21-22,33H,6-8,10-11,14-20H2,1-5H3/b23-9+,24-12+,25-13+.
What are the key properties of (2E,6E,10E)-13-(6-hydroxy-2,8-dimethyl-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-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one has a molecular weight of 495.70 g/mol, XLogP of 6.82, 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-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one is sourced from PubChem (CID 126648142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).