propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate

C16H28O6S2 — CID 130184556

IUPACpropan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate
SMILESCOCC1(COC(=O)OCCCCCC(=O)OC(C)C)CSSC1
InChIInChI=1S/C16H28O6S2/c1-13(2)22-14(17)7-5-4-6-8-20-15(18)21-10-16(9-19-3)11-23-24-12-16/h13H,4-12H2,1-3H3
InChIKeyLCIYCECAMZMOEO-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.68
Rot. Bonds11

About propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate

propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate (PubChem CID 130184556) has the molecular formula C16H28O6S2 and a molecular weight of 380.53 g/mol. Its IUPAC name is propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate.

Molecular Properties

Compound Namepropan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate
PubChem CID130184556
Molecular FormulaC16H28O6S2
Molecular Weight380.53 g/mol
Exact Mass380.13
IUPAC Namepropan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate
SMILESCOCC1(COC(=O)OCCCCCC(=O)OC(C)C)CSSC1
InChIInChI=1S/C16H28O6S2/c1-13(2)22-14(17)7-5-4-6-8-20-15(18)21-10-16(9-19-3)11-23-24-12-16/h13H,4-12H2,1-3H3
InChIKeyLCIYCECAMZMOEO-UHFFFAOYSA-N
XLogP3.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.68
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'}

Analyze propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate with MolForge

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Related Compounds

3-(2-methoxyethoxycarbonyloxy)propyl [4-(methoxymethyl)dithiolan-4-yl]methyl carbonate
CID 169294530
[4-(2-methoxyethoxycarbonyloxymethyl)dithiolan-4-yl]methyl 3-methoxypropyl carbonate
CID 170107889
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728
[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
CID 59648745
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate?
The IUPAC name of propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate (CID 130184556) is propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate.
What is the SMILES notation for propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate?
The canonical SMILES for propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate is COCC1(COC(=O)OCCCCCC(=O)OC(C)C)CSSC1.
What is the InChIKey of propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate?
The InChIKey is LCIYCECAMZMOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6S2/c1-13(2)22-14(17)7-5-4-6-8-20-15(18)21-10-16(9-19-3)11-23-24-12-16/h13H,4-12H2,1-3H3.
What are the key properties of propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate?
propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate has a molecular weight of 380.53 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate is sourced from PubChem (CID 130184556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).