1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate

C32H41NO12 — CID 177154341

IUPAC1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate
SMILESCOCc1ccc2cccc(CCN(C(C)=O)C(=O)OCOC(=O)CC(C)(C)CC(=O)OC(COC(C)=O)COC(C)=O)c2c1
InChIInChI=1S/C32H41NO12/c1-21(34)33(13-12-26-9-7-8-25-11-10-24(17-40-6)14-28(25)26)31(39)44-20-43-29(37)15-32(4,5)16-30(38)45-27(18-41-22(2)35)19-42-23(3)36/h7-11,14,27H,12-13,15-20H2,1-6H3
InChIKeyLHFVBFMDTYUZSG-UHFFFAOYSA-N
MW631.68 g/mol
LogP3.86
Rot. Bonds16

About 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate

1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate (PubChem CID 177154341) has the molecular formula C32H41NO12 and a molecular weight of 631.68 g/mol. Its IUPAC name is 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate
PubChem CID177154341
Molecular FormulaC32H41NO12
Molecular Weight631.68 g/mol
Exact Mass631.26
IUPAC Name1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate
SMILESCOCc1ccc2cccc(CCN(C(C)=O)C(=O)OCOC(=O)CC(C)(C)CC(=O)OC(COC(C)=O)COC(C)=O)c2c1
InChIInChI=1S/C32H41NO12/c1-21(34)33(13-12-26-9-7-8-25-11-10-24(17-40-6)14-28(25)26)31(39)44-20-43-29(37)15-32(4,5)16-30(38)45-27(18-41-22(2)35)19-42-23(3)36/h7-11,14,27H,12-13,15-20H2,1-6H3
InChIKeyLHFVBFMDTYUZSG-UHFFFAOYSA-N
XLogP3.86
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
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
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
CID 122660932
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
1,6-bis(methoxymethyl)naphthalene
CID 68953678
2-naphthalen-1-ylethyl acetate
CID 592920
7-(methoxymethyl)-1-methylnaphthalene
CID 122580391
N-[[4-(methylaminomethyl)phenyl]methyl]-N-(2-naphthalen-1-ylethyl)acetamide
CID 167275079
ethenoxymethanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]-N-methylacetamide
CID 177154324

Frequently Asked Questions

What is the IUPAC name of 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate?
The IUPAC name of 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate (CID 177154341) is 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate.
What is the SMILES notation for 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate?
The canonical SMILES for 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate is COCc1ccc2cccc(CCN(C(C)=O)C(=O)OCOC(=O)CC(C)(C)CC(=O)OC(COC(C)=O)COC(C)=O)c2c1.
What is the InChIKey of 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate?
The InChIKey is LHFVBFMDTYUZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO12/c1-21(34)33(13-12-26-9-7-8-25-11-10-24(17-40-6)14-28(25)26)31(39)44-20-43-29(37)15-32(4,5)16-30(38)45-27(18-41-22(2)35)19-42-23(3)36/h7-11,14,27H,12-13,15-20H2,1-6H3.
What are the key properties of 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate?
1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate has a molecular weight of 631.68 g/mol, XLogP of 3.86, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[acetyl-[2-[7-(methoxymethyl)naphthalen-1-yl]ethyl]carbamoyl]oxymethyl] 5-O-(1,3-diacetyloxypropan-2-yl) 3,3-dimethylpentanedioate is sourced from PubChem (CID 177154341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).