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

C22H33NO3 — CID 110142451

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@]1(C)C[C@H](c2cccc(O)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C22H33NO3/c1-14(2)10-21(25)23-22(4)13-20(16-6-5-7-17(24)12-16)26-19-11-15(3)8-9-18(19)22/h5-7,12,14-15,18-20,24H,8-11,13H2,1-4H3,(H,23,25)/t15-,18-,19-,20-,22-/m1/s1
InChIKeyIILKMYPBXYHJJN-YCSCGVHMSA-N
MW359.51 g/mol
LogP4.58
Rot. Bonds4

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

N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide (PubChem CID 110142451) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide
PubChem CID110142451
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@]1(C)C[C@H](c2cccc(O)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C22H33NO3/c1-14(2)10-21(25)23-22(4)13-20(16-6-5-7-17(24)12-16)26-19-11-15(3)8-9-18(19)22/h5-7,12,14-15,18-20,24H,8-11,13H2,1-4H3,(H,23,25)/t15-,18-,19-,20-,22-/m1/s1
InChIKeyIILKMYPBXYHJJN-YCSCGVHMSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide (CID 110142451) is N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide is CC(C)CC(=O)N[C@]1(C)C[C@H](c2cccc(O)c2)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide?
The InChIKey is IILKMYPBXYHJJN-YCSCGVHMSA-N. The full InChI is InChI=1S/C22H33NO3/c1-14(2)10-21(25)23-22(4)13-20(16-6-5-7-17(24)12-16)26-19-11-15(3)8-9-18(19)22/h5-7,12,14-15,18-20,24H,8-11,13H2,1-4H3,(H,23,25)/t15-,18-,19-,20-,22-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide?
N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide has a molecular weight of 359.51 g/mol, XLogP of 4.58, 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-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide is sourced from PubChem (CID 110142451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).