2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

C25H32O6S2 — CID 89122659

IUPAC2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCOc1ccc2cc(CC(=O)OCCOCCOC(=O)CCCCC3CCSS3)ccc2c1
InChIInChI=1S/C25H32O6S2/c1-28-22-9-8-20-16-19(6-7-21(20)18-22)17-25(27)31-14-12-29-11-13-30-24(26)5-3-2-4-23-10-15-32-33-23/h6-9,16,18,23H,2-5,10-15,17H2,1H3
InChIKeyUXOWITBDLITDQS-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.21
Rot. Bonds14

About 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate

2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 89122659) has the molecular formula C25H32O6S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID89122659
Molecular FormulaC25H32O6S2
Molecular Weight492.66 g/mol
Exact Mass492.16
IUPAC Name2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCOc1ccc2cc(CC(=O)OCCOCCOC(=O)CCCCC3CCSS3)ccc2c1
InChIInChI=1S/C25H32O6S2/c1-28-22-9-8-20-16-19(6-7-21(20)18-22)17-25(27)31-14-12-29-11-13-30-24(26)5-3-2-4-23-10-15-32-33-23/h6-9,16,18,23H,2-5,10-15,17H2,1H3
InChIKeyUXOWITBDLITDQS-UHFFFAOYSA-N
XLogP5.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-[(3S)-dithiolan-3-yl]pentanoate
CID 7963109
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl 5-(dithiolan-3-yl)pentanoate
CID 51031225
2-chloroethyl 2-(6-methoxynaphthalen-2-yl)acetate;methane
CID 67768971
2-[5-(dithiolan-3-yl)pentanoylamino]ethyl 4-[2-[2-[2-[2-(4-nitrophenyl)acetyl]oxyethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 135299237
N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 92826449
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
CID 162665736
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate (CID 89122659) is 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is COc1ccc2cc(CC(=O)OCCOCCOC(=O)CCCCC3CCSS3)ccc2c1.
What is the InChIKey of 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is UXOWITBDLITDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6S2/c1-28-22-9-8-20-16-19(6-7-21(20)18-22)17-25(27)31-14-12-29-11-13-30-24(26)5-3-2-4-23-10-15-32-33-23/h6-9,16,18,23H,2-5,10-15,17H2,1H3.
What are the key properties of 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 492.66 g/mol, XLogP of 5.21, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6-methoxynaphthalen-2-yl)acetyl]oxyethoxy]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 89122659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).