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

C19H27NO3 — CID 110142510

IUPACN-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)C[C@H](c2ccccc2O)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C19H27NO3/c1-12-8-9-15-17(10-12)23-18(11-19(15,3)20-13(2)21)14-6-4-5-7-16(14)22/h4-7,12,15,17-18,22H,8-11H2,1-3H3,(H,20,21)/t12-,15-,17-,18-,19+/m1/s1
InChIKeyVAODEMNOKNWWIO-RWULDMNWSA-N
MW317.43 g/mol
LogP3.55
Rot. Bonds2

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

N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110142510) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110142510
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)C[C@H](c2ccccc2O)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C19H27NO3/c1-12-8-9-15-17(10-12)23-18(11-19(15,3)20-13(2)21)14-6-4-5-7-16(14)22/h4-7,12,15,17-18,22H,8-11H2,1-3H3,(H,20,21)/t12-,15-,17-,18-,19+/m1/s1
InChIKeyVAODEMNOKNWWIO-RWULDMNWSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110142510) is N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is CC(=O)N[C@@]1(C)C[C@H](c2ccccc2O)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is VAODEMNOKNWWIO-RWULDMNWSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12-8-9-15-17(10-12)23-18(11-19(15,3)20-13(2)21)14-6-4-5-7-16(14)22/h4-7,12,15,17-18,22H,8-11H2,1-3H3,(H,20,21)/t12-,15-,17-,18-,19+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 317.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110142510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).