2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate

C18H30O7S2 — CID 167130799

IUPAC2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate
SMILESCC1CC(COC(=O)CCSCCC(=O)OCCOC(=O)CCS)CCO1
InChIInChI=1S/C18H30O7S2/c1-14-12-15(2-6-22-14)13-25-18(21)5-11-27-10-4-17(20)24-8-7-23-16(19)3-9-26/h14-15,26H,2-13H2,1H3
InChIKeyFZUQNBQEUKPLMR-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.26
Rot. Bonds13

About 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate

2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate (PubChem CID 167130799) has the molecular formula C18H30O7S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate
PubChem CID167130799
Molecular FormulaC18H30O7S2
Molecular Weight422.57 g/mol
Exact Mass422.14
IUPAC Name2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate
SMILESCC1CC(COC(=O)CCSCCC(=O)OCCOC(=O)CCS)CCO1
InChIInChI=1S/C18H30O7S2/c1-14-12-15(2-6-22-14)13-25-18(21)5-11-27-10-4-17(20)24-8-7-23-16(19)3-9-26/h14-15,26H,2-13H2,1H3
InChIKeyFZUQNBQEUKPLMR-UHFFFAOYSA-N
XLogP2.26
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate with MolForge

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Related Compounds

5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246
cyclopropylmethyl 3-sulfanylpropanoate
CID 107018207
[4-[(2-methyloxan-4-yl)methoxycarbonyloxymethyl]cyclohexyl]methyl (6-methyloxan-3-yl)methyl carbonate
CID 143933568
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142894147
(2-methyloxan-4-yl)methyl 2-ethyl-2-methylhexanoate
CID 144582855
(2-methyloxan-4-yl)methyl 2-(aminomethyl)-2,4,4-trimethylpentanoate
CID 166926178
[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
[(2S,4R)-2-methyloxan-4-yl]methanamine
CID 95335813
CID 173397805
CID 173397805
2-[butyl-[[butyl-[2-[2-(2-methyloxan-4-yl)acetyl]oxyethyl]amino]disulfanyl]amino]ethyl 2-(7-oxabicyclo[4.1.0]heptan-3-yl)acetate
CID 170107844
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
ethyl 2-methyloxane-4-carboxylate
CID 131105017

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate?
The IUPAC name of 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate (CID 167130799) is 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate?
The canonical SMILES for 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate is CC1CC(COC(=O)CCSCCC(=O)OCCOC(=O)CCS)CCO1.
What is the InChIKey of 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate?
The InChIKey is FZUQNBQEUKPLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O7S2/c1-14-12-15(2-6-22-14)13-25-18(21)5-11-27-10-4-17(20)24-8-7-23-16(19)3-9-26/h14-15,26H,2-13H2,1H3.
What are the key properties of 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate?
2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate has a molecular weight of 422.57 g/mol, XLogP of 2.26, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2-methyloxan-4-yl)methoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 167130799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).