3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate

C14H24O8S2 — CID 169294530

IUPAC3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate
SMILESCOCCOC(=O)OCCCOC(=O)OCC1(COC)CSSC1
InChIInChI=1S/C14H24O8S2/c1-17-6-7-21-12(15)19-4-3-5-20-13(16)22-9-14(8-18-2)10-23-24-11-14/h3-11H2,1-2H3
InChIKeyRGUAOVXAIQIMIF-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.36
Rot. Bonds11

About 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate

3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate (PubChem CID 169294530) has the molecular formula C14H24O8S2 and a molecular weight of 384.47 g/mol. Its IUPAC name is 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate.

Molecular Properties

Compound Name3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate
PubChem CID169294530
Molecular FormulaC14H24O8S2
Molecular Weight384.47 g/mol
Exact Mass384.09
IUPAC Name3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate
SMILESCOCCOC(=O)OCCCOC(=O)OCC1(COC)CSSC1
InChIInChI=1S/C14H24O8S2/c1-17-6-7-21-12(15)19-4-3-5-20-13(16)22-9-14(8-18-2)10-23-24-11-14/h3-11H2,1-2H3
InChIKeyRGUAOVXAIQIMIF-UHFFFAOYSA-N
XLogP2.36
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate?
The IUPAC name of 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate (CID 169294530) is 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate.
What is the SMILES notation for 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate?
The canonical SMILES for 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate is COCCOC(=O)OCCCOC(=O)OCC1(COC)CSSC1.
What is the InChIKey of 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate?
The InChIKey is RGUAOVXAIQIMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O8S2/c1-17-6-7-21-12(15)19-4-3-5-20-13(16)22-9-14(8-18-2)10-23-24-11-14/h3-11H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate?
3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate has a molecular weight of 384.47 g/mol, XLogP of 2.36, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate is sourced from PubChem (CID 169294530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).