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

C20H29NO2 — CID 110143804

IUPACN-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)CC(c2ccc(C)cc2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C20H29NO2/c1-13-5-8-16(9-6-13)19-12-20(4,21-15(3)22)17-10-7-14(2)11-18(17)23-19/h5-6,8-9,14,17-19H,7,10-12H2,1-4H3,(H,21,22)/t14-,17-,18-,19?,20-/m1/s1
InChIKeyIGMXGKAICVPBDO-AOGNXIRESA-N
MW315.46 g/mol
LogP4.16
Rot. Bonds2

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

N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110143804) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110143804
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC NameN-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)CC(c2ccc(C)cc2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C20H29NO2/c1-13-5-8-16(9-6-13)19-12-20(4,21-15(3)22)17-10-7-14(2)11-18(17)23-19/h5-6,8-9,14,17-19H,7,10-12H2,1-4H3,(H,21,22)/t14-,17-,18-,19?,20-/m1/s1
InChIKeyIGMXGKAICVPBDO-AOGNXIRESA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110143804) is N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is CC(=O)N[C@]1(C)CC(c2ccc(C)cc2)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is IGMXGKAICVPBDO-AOGNXIRESA-N. The full InChI is InChI=1S/C20H29NO2/c1-13-5-8-16(9-6-13)19-12-20(4,21-15(3)22)17-10-7-14(2)11-18(17)23-19/h5-6,8-9,14,17-19H,7,10-12H2,1-4H3,(H,21,22)/t14-,17-,18-,19?,20-/m1/s1.
What are the key properties of N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 315.46 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110143804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).