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

C21H31NO4 — CID 110142521

IUPACN-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@H](c2cccc(O)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H31NO4/c1-14-7-8-17-18(11-14)26-19(15-5-4-6-16(23)12-15)13-21(17,2)22-20(24)9-10-25-3/h4-6,12,14,17-19,23H,7-11,13H2,1-3H3,(H,22,24)/t14-,17-,18-,19-,21+/m1/s1
InChIKeyRNICLUKTTFZZOR-LUXPHIFBSA-N
MW361.48 g/mol
LogP3.57
Rot. Bonds5

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

N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (PubChem CID 110142521) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
PubChem CID110142521
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@]1(C)C[C@H](c2cccc(O)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C21H31NO4/c1-14-7-8-17-18(11-14)26-19(15-5-4-6-16(23)12-15)13-21(17,2)22-20(24)9-10-25-3/h4-6,12,14,17-19,23H,7-11,13H2,1-3H3,(H,22,24)/t14-,17-,18-,19-,21+/m1/s1
InChIKeyRNICLUKTTFZZOR-LUXPHIFBSA-N
XLogP3.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide (CID 110142521) is N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is COCCC(=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,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
The InChIKey is RNICLUKTTFZZOR-LUXPHIFBSA-N. The full InChI is InChI=1S/C21H31NO4/c1-14-7-8-17-18(11-14)26-19(15-5-4-6-16(23)12-15)13-21(17,2)22-20(24)9-10-25-3/h4-6,12,14,17-19,23H,7-11,13H2,1-3H3,(H,22,24)/t14-,17-,18-,19-,21+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide?
N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide has a molecular weight of 361.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110142521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).