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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).