methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate

C16H28O8 — CID 177423935

IUPACmethyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate
SMILESCOC(=O)CC1OCCCOCCOCCCO[C@H]1CC(=O)OC
InChIInChI=1S/C16H28O8/c1-19-15(17)11-13-14(12-16(18)20-2)24-8-4-6-22-10-9-21-5-3-7-23-13/h13-14H,3-12H2,1-2H3/t13-,14?/m0/s1
InChIKeyBZZUSGJEHAHZIP-LSLKUGRBSA-N
MW348.39 g/mol
LogP0.71
Rot. Bonds4

About methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate

methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate (PubChem CID 177423935) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate
PubChem CID177423935
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Namemethyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate
SMILESCOC(=O)CC1OCCCOCCOCCCO[C@H]1CC(=O)OC
InChIInChI=1S/C16H28O8/c1-19-15(17)11-13-14(12-16(18)20-2)24-8-4-6-22-10-9-21-5-3-7-23-13/h13-14H,3-12H2,1-2H3/t13-,14?/m0/s1
InChIKeyBZZUSGJEHAHZIP-LSLKUGRBSA-N
XLogP0.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate?
The IUPAC name of methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate (CID 177423935) is methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate is COC(=O)CC1OCCCOCCOCCCO[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate?
The InChIKey is BZZUSGJEHAHZIP-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H28O8/c1-19-15(17)11-13-14(12-16(18)20-2)24-8-4-6-22-10-9-21-5-3-7-23-13/h13-14H,3-12H2,1-2H3/t13-,14?/m0/s1.
What are the key properties of methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate?
methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate has a molecular weight of 348.39 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-(2-methoxy-2-oxoethyl)-1,4,8,11-tetraoxacyclotetradec-2-yl]acetate is sourced from PubChem (CID 177423935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).