2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate

C14H24O6S2 — CID 163263869

IUPAC2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCOC(C)OC(=O)OCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C14H24O6S2/c1-11(17-2)20-14(16)19-9-8-18-13(15)6-4-3-5-12-7-10-21-22-12/h11-12H,3-10H2,1-2H3
InChIKeyCDDREZILDWYSBG-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.39
Rot. Bonds10

About 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate

2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 163263869) has the molecular formula C14H24O6S2 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID163263869
Molecular FormulaC14H24O6S2
Molecular Weight352.47 g/mol
Exact Mass352.10
IUPAC Name2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCOC(C)OC(=O)OCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C14H24O6S2/c1-11(17-2)20-14(16)19-9-8-18-13(15)6-4-3-5-12-7-10-21-22-12/h11-12H,3-10H2,1-2H3
InChIKeyCDDREZILDWYSBG-UHFFFAOYSA-N
XLogP3.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.39
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate (CID 163263869) is 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate is COC(C)OC(=O)OCCOC(=O)CCCCC1CCSS1.
What is the InChIKey of 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is CDDREZILDWYSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S2/c1-11(17-2)20-14(16)19-9-8-18-13(15)6-4-3-5-12-7-10-21-22-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate?
2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 352.47 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethoxycarbonyloxy)ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 163263869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).