N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide

C21H29BrClNO3 — CID 110155248

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide
SMILESCCCC(=O)N[C@]1(C)C[C@H](c2cc(Cl)cc(Br)c2O)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H29BrClNO3/c1-4-5-19(25)24-21(3)11-18(14-9-13(23)10-16(22)20(14)26)27-17-8-12(2)6-7-15(17)21/h9-10,12,15,17-18,26H,4-8,11H2,1-3H3,(H,24,25)/t12-,15-,17-,18-,21-/m1/s1
InChIKeyYSPMYZXUFLOBFW-UMGDAMFDSA-N
MW458.82 g/mol
LogP5.75
Rot. Bonds4

About N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide

N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide (PubChem CID 110155248) has the molecular formula C21H29BrClNO3 and a molecular weight of 458.82 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide
PubChem CID110155248
Molecular FormulaC21H29BrClNO3
Molecular Weight458.82 g/mol
Exact Mass457.10
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide
SMILESCCCC(=O)N[C@]1(C)C[C@H](c2cc(Cl)cc(Br)c2O)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H29BrClNO3/c1-4-5-19(25)24-21(3)11-18(14-9-13(23)10-16(22)20(14)26)27-17-8-12(2)6-7-15(17)21/h9-10,12,15,17-18,26H,4-8,11H2,1-3H3,(H,24,25)/t12-,15-,17-,18-,21-/m1/s1
InChIKeyYSPMYZXUFLOBFW-UMGDAMFDSA-N
XLogP5.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide (CID 110155248) is N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide is CCCC(=O)N[C@]1(C)C[C@H](c2cc(Cl)cc(Br)c2O)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide?
The InChIKey is YSPMYZXUFLOBFW-UMGDAMFDSA-N. The full InChI is InChI=1S/C21H29BrClNO3/c1-4-5-19(25)24-21(3)11-18(14-9-13(23)10-16(22)20(14)26)27-17-8-12(2)6-7-15(17)21/h9-10,12,15,17-18,26H,4-8,11H2,1-3H3,(H,24,25)/t12-,15-,17-,18-,21-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide?
N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide has a molecular weight of 458.82 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]butanamide is sourced from PubChem (CID 110155248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).