N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide

C24H35Cl2NO5 — CID 74334127

IUPACN-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
SMILESCCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(O)C=C(Cl)C(=O)C(Cl)C2OC1OC
InChIInChI=1S/C24H35Cl2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-14-24(30)13-17(25)21(29)20(26)22(24)32-23(18)31-4/h10-13,15,18,20,22-23,30H,5-9,14H2,1-4H3,(H,27,28)
InChIKeyBZCAAMLTKGWGQU-UHFFFAOYSA-N
MW488.45 g/mol
LogP4.39
Rot. Bonds10

About N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide

N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide (PubChem CID 74334127) has the molecular formula C24H35Cl2NO5 and a molecular weight of 488.45 g/mol. Its IUPAC name is N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide.

Molecular Properties

Compound NameN-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
PubChem CID74334127
Molecular FormulaC24H35Cl2NO5
Molecular Weight488.45 g/mol
Exact Mass487.19
IUPAC NameN-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
SMILESCCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(O)C=C(Cl)C(=O)C(Cl)C2OC1OC
InChIInChI=1S/C24H35Cl2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-14-24(30)13-17(25)21(29)20(26)22(24)32-23(18)31-4/h10-13,15,18,20,22-23,30H,5-9,14H2,1-4H3,(H,27,28)
InChIKeyBZCAAMLTKGWGQU-UHFFFAOYSA-N
XLogP4.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-N-[(2R,3S,6S,7R,9R,10S)-7,9-dichloro-6,10-dihydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]decan-3-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 10255629
(2E,4E,6R)-N-[(1S,2S,2'R,3'R,6R)-4-chloro-2'-hydroxy-5-oxospiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 163194173
(2E,4E)-N-[(1R,2S,3S,5R,9S)-1,7-dichloro-2,5,9-trihydroxy-8-oxo-3-bicyclo[3.3.1]non-6-enyl]-4,6-dimethyldodeca-2,4-dienamide
CID 101103130
N-(7,9-dichloro-2-hydroxy-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 73105976
(2E,4Z)-4,6-dimethyl-N-(2'-octoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)dodeca-2,4-dienamide
CID 10816088
(2E,4Z)-N-(2'-decoxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 10507081
(2E,4E,6R)-N-[(1S,3R,5S,7R)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 6444217
(2E,4E)-N-[(1R,3S,5R,7S)-2'-hydroxy-6-oxospiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 162873805
N-(4-chloro-5-hydroxyspiro[7-oxabicyclo[4.1.0]hept-3-ene-2,5'-oxolane]-3'-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 90729532
(2E,4E,6S)-N-[(1S,2'R,3R,3'S,5S,7R)-2',6-dihydroxy-6-(2-oxopropyl)spiro[4,8-dioxatricyclo[5.1.0.03,5]octane-2,5'-oxolane]-3'-yl]-4,6-dimethyldodeca-2,4-dienamide
CID 162851892
N-(2-hydroxy-3,4-dihydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide
CID 162800707
methyl 2-(4,6-dimethyldodeca-2,4-dienoylamino)-3-(4-hydroxyphenyl)propanoate
CID 72772561

Frequently Asked Questions

What is the IUPAC name of N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide?
The IUPAC name of N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide (CID 74334127) is N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide.
What is the SMILES notation for N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide?
The canonical SMILES for N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide is CCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(O)C=C(Cl)C(=O)C(Cl)C2OC1OC.
What is the InChIKey of N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide?
The InChIKey is BZCAAMLTKGWGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35Cl2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-14-24(30)13-17(25)21(29)20(26)22(24)32-23(18)31-4/h10-13,15,18,20,22-23,30H,5-9,14H2,1-4H3,(H,27,28).
What are the key properties of N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide?
N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide has a molecular weight of 488.45 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,8-dichloro-4a-hydroxy-2-methoxy-7-oxo-3,4,8,8a-tetrahydro-2H-chromen-3-yl)-4,6-dimethyldodeca-2,4-dienamide is sourced from PubChem (CID 74334127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).