[2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate

C25H42O4S3 — CID 59575976

IUPAC[2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate
SMILESO=C(CCCCC1CCCS1)OC1CCCCCCC1OC(=O)CCCCC1CCSS1
InChIInChI=1S/C25H42O4S3/c26-24(15-7-5-10-20-12-9-18-30-20)28-22-13-3-1-2-4-14-23(22)29-25(27)16-8-6-11-21-17-19-31-32-21/h20-23H,1-19H2
InChIKeyRONTVLCEKVEZEL-UHFFFAOYSA-N
MW502.81 g/mol
LogP7.33
Rot. Bonds12

About [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate

[2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate (PubChem CID 59575976) has the molecular formula C25H42O4S3 and a molecular weight of 502.81 g/mol. Its IUPAC name is [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate.

Molecular Properties

Compound Name[2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate
PubChem CID59575976
Molecular FormulaC25H42O4S3
Molecular Weight502.81 g/mol
Exact Mass502.22
IUPAC Name[2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate
SMILESO=C(CCCCC1CCCS1)OC1CCCCCCC1OC(=O)CCCCC1CCSS1
InChIInChI=1S/C25H42O4S3/c26-24(15-7-5-10-20-12-9-18-30-20)28-22-13-3-1-2-4-14-23(22)29-25(27)16-8-6-11-21-17-19-31-32-21/h20-23H,1-19H2
InChIKeyRONTVLCEKVEZEL-UHFFFAOYSA-N
XLogP7.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.81
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate?
The IUPAC name of [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate (CID 59575976) is [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate.
What is the SMILES notation for [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate?
The canonical SMILES for [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate is O=C(CCCCC1CCCS1)OC1CCCCCCC1OC(=O)CCCCC1CCSS1.
What is the InChIKey of [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate?
The InChIKey is RONTVLCEKVEZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4S3/c26-24(15-7-5-10-20-12-9-18-30-20)28-22-13-3-1-2-4-14-23(22)29-25(27)16-8-6-11-21-17-19-31-32-21/h20-23H,1-19H2.
What are the key properties of [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate?
[2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate has a molecular weight of 502.81 g/mol, XLogP of 7.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate is sourced from PubChem (CID 59575976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).