N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide

C20H27NO5 — CID 110144738

IUPACN-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide
SMILESCOc1cccc([C@@H]2C[C@](C)(NC(C)=O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)c1O
InChIInChI=1S/C20H27NO5/c1-11-8-9-14-19(17(11)23)26-16(10-20(14,3)21-12(2)22)13-6-5-7-15(25-4)18(13)24/h5-8,14,16-17,19,23-24H,9-10H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20+/m1/s1
InChIKeyZBHKZYCAMXZQNL-YESPVIGUSA-N
MW361.44 g/mol
LogP2.45
Rot. Bonds3

About N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide

N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide (PubChem CID 110144738) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide
PubChem CID110144738
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC NameN-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide
SMILESCOc1cccc([C@@H]2C[C@](C)(NC(C)=O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)c1O
InChIInChI=1S/C20H27NO5/c1-11-8-9-14-19(17(11)23)26-16(10-20(14,3)21-12(2)22)13-6-5-7-15(25-4)18(13)24/h5-8,14,16-17,19,23-24H,9-10H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20+/m1/s1
InChIKeyZBHKZYCAMXZQNL-YESPVIGUSA-N
XLogP2.45
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide (CID 110144738) is N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide is COc1cccc([C@@H]2C[C@](C)(NC(C)=O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)c1O.
What is the InChIKey of N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide?
The InChIKey is ZBHKZYCAMXZQNL-YESPVIGUSA-N. The full InChI is InChI=1S/C20H27NO5/c1-11-8-9-14-19(17(11)23)26-16(10-20(14,3)21-12(2)22)13-6-5-7-15(25-4)18(13)24/h5-8,14,16-17,19,23-24H,9-10H2,1-4H3,(H,21,22)/t14-,16+,17-,19-,20+/m1/s1.
What are the key properties of N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide?
N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide has a molecular weight of 361.44 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-2-(2-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110144738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).