1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate

C35H49NO11 — CID 177154352

IUPAC1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate
SMILESCOCC(COC(C)=O)OC(=O)CC(C)(C)CCC(C)(C)CC(=O)OCOC(=O)N(CCc1cccc2ccc(OC)cc12)C(C)=O
InChIInChI=1S/C35H49NO11/c1-24(37)36(17-14-27-11-9-10-26-12-13-28(43-8)18-30(26)27)33(41)46-23-45-31(39)19-34(3,4)15-16-35(5,6)20-32(40)47-29(21-42-7)22-44-25(2)38/h9-13,18,29H,14-17,19-23H2,1-8H3
InChIKeyXMRMTGIORJONOH-UHFFFAOYSA-N
MW659.77 g/mol
LogP5.61
Rot. Bonds18

About 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate

1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate (PubChem CID 177154352) has the molecular formula C35H49NO11 and a molecular weight of 659.77 g/mol. Its IUPAC name is 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate.

Molecular Properties

Compound Name1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate
PubChem CID177154352
Molecular FormulaC35H49NO11
Molecular Weight659.77 g/mol
Exact Mass659.33
IUPAC Name1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate
SMILESCOCC(COC(C)=O)OC(=O)CC(C)(C)CCC(C)(C)CC(=O)OCOC(=O)N(CCc1cccc2ccc(OC)cc12)C(C)=O
InChIInChI=1S/C35H49NO11/c1-24(37)36(17-14-27-11-9-10-26-12-13-28(43-8)18-30(26)27)33(41)46-23-45-31(39)19-34(3,4)15-16-35(5,6)20-32(40)47-29(21-42-7)22-44-25(2)38/h9-13,18,29H,14-17,19-23H2,1-8H3
InChIKeyXMRMTGIORJONOH-UHFFFAOYSA-N
XLogP5.61
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate
CID 177154341
1-O-[1-[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxyethyl] 5-O-(1-acetyloxy-3-ethanethioyloxypropan-2-yl) 3-methylpentanedioate
CID 177154328
[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl 2-[1-[2-(1-hydroxy-3-sulfanylpropan-2-yl)oxy-2-oxoethyl]cyclopentyl]acetate
CID 177154346
N-acetyl-2-amino-N-[2-(7-methoxynaphthalen-1-yl)ethyl]propanamide
CID 71227732
N,N-bis[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 68534392
N-(tert-butylsulfamoyl)-N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 71227478
ethenoxymethanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]-N-methylacetamide
CID 177154324
N,N-diethyl-2-(7-methoxynaphthalen-1-yl)ethanamine
CID 170604527
N-acetyl-1-cyclohexyl-N-[2-(7-methoxynaphthalen-1-yl)ethyl]cyclohexane-1-carboxamide
CID 71227579
methanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 174597749
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
5-(7-methoxynaphthalen-1-yl)pentanamide
CID 67627444

Frequently Asked Questions

What is the IUPAC name of 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate?
The IUPAC name of 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate (CID 177154352) is 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate.
What is the SMILES notation for 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate?
The canonical SMILES for 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate is COCC(COC(C)=O)OC(=O)CC(C)(C)CCC(C)(C)CC(=O)OCOC(=O)N(CCc1cccc2ccc(OC)cc12)C(C)=O.
What is the InChIKey of 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate?
The InChIKey is XMRMTGIORJONOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO11/c1-24(37)36(17-14-27-11-9-10-26-12-13-28(43-8)18-30(26)27)33(41)46-23-45-31(39)19-34(3,4)15-16-35(5,6)20-32(40)47-29(21-42-7)22-44-25(2)38/h9-13,18,29H,14-17,19-23H2,1-8H3.
What are the key properties of 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate?
1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate has a molecular weight of 659.77 g/mol, XLogP of 5.61, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[acetyl-[2-(7-methoxynaphthalen-1-yl)ethyl]carbamoyl]oxymethyl] 8-O-(1-acetyloxy-3-methoxypropan-2-yl) 3,3,6,6-tetramethyloctanedioate is sourced from PubChem (CID 177154352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).