N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide

C26H31NO6 — CID 71220592

IUPACN-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide
SMILESCC(=O)NC1[C@@H](OCc2ccccc2)CC(COCc2ccccc2)[C@H]2OC(=O)C(C)O[C@H]12
InChIInChI=1S/C26H31NO6/c1-17-26(29)33-24-21(16-30-14-19-9-5-3-6-10-19)13-22(23(25(24)32-17)27-18(2)28)31-15-20-11-7-4-8-12-20/h3-12,17,21-25H,13-16H2,1-2H3,(H,27,28)/t17?,21?,22-,23?,24+,25+/m0/s1
InChIKeyMONKVCSQJFRRFD-KPPFYIHQSA-N
MW453.54 g/mol
LogP3.01
Rot. Bonds8

About N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide

N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide (PubChem CID 71220592) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide
PubChem CID71220592
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC NameN-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide
SMILESCC(=O)NC1[C@@H](OCc2ccccc2)CC(COCc2ccccc2)[C@H]2OC(=O)C(C)O[C@H]12
InChIInChI=1S/C26H31NO6/c1-17-26(29)33-24-21(16-30-14-19-9-5-3-6-10-19)13-22(23(25(24)32-17)27-18(2)28)31-15-20-11-7-4-8-12-20/h3-12,17,21-25H,13-16H2,1-2H3,(H,27,28)/t17?,21?,22-,23?,24+,25+/m0/s1
InChIKeyMONKVCSQJFRRFD-KPPFYIHQSA-N
XLogP3.01
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide?
The IUPAC name of N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide (CID 71220592) is N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide.
What is the SMILES notation for N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide?
The canonical SMILES for N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide is CC(=O)NC1[C@@H](OCc2ccccc2)CC(COCc2ccccc2)[C@H]2OC(=O)C(C)O[C@H]12.
What is the InChIKey of N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide?
The InChIKey is MONKVCSQJFRRFD-KPPFYIHQSA-N. The full InChI is InChI=1S/C26H31NO6/c1-17-26(29)33-24-21(16-30-14-19-9-5-3-6-10-19)13-22(23(25(24)32-17)27-18(2)28)31-15-20-11-7-4-8-12-20/h3-12,17,21-25H,13-16H2,1-2H3,(H,27,28)/t17?,21?,22-,23?,24+,25+/m0/s1.
What are the key properties of N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide?
N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aR)-3-methyl-2-oxo-6-phenylmethoxy-8-(phenylmethoxymethyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-yl]acetamide is sourced from PubChem (CID 71220592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).