methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate

C16H24O6S — CID 164668503

IUPACmethyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILESCOC(=O)CCS[C@H]1CC(=O)C(=O)CCCCC[C@@H](C)OC1=O
InChIInChI=1S/C16H24O6S/c1-11-6-4-3-5-7-12(17)13(18)10-14(16(20)22-11)23-9-8-15(19)21-2/h11,14H,3-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyLHGLJJAJMREPLS-RISCZKNCSA-N
MW344.43 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate

methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate (PubChem CID 164668503) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate
PubChem CID164668503
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Namemethyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILESCOC(=O)CCS[C@H]1CC(=O)C(=O)CCCCC[C@@H](C)OC1=O
InChIInChI=1S/C16H24O6S/c1-11-6-4-3-5-7-12(17)13(18)10-14(16(20)22-11)23-9-8-15(19)21-2/h11,14H,3-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyLHGLJJAJMREPLS-RISCZKNCSA-N
XLogP2.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

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CID 145721002
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Ethyl 6-[5-[8-[2-(2-methoxyethoxy)ethoxy]-5-oxooctanoyl]sulfanylpentanoyloxy]hexanoate
CID 58543513
Dodecyl-ethyl-[1-(6-methoxyhexoxy)-1,5-dioxohexan-3-yl]sulfanium
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2-(3-Oxobutylsulfanyl)ethyl hexadecanoate
CID 130378679
[2-Hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate
CID 130378680
[3-Hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate
CID 130378681
[(2R)-2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate
CID 130378689
[(2S)-2-hexadecanoyloxy-3-(3-oxobutylsulfanyl)propyl] hexadecanoate
CID 130378698
[(3S)-3-hexadecanoyloxy-4-(3-oxobutylsulfanyl)butyl] hexadecanoate
CID 130378699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate (CID 164668503) is methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate is COC(=O)CCS[C@H]1CC(=O)C(=O)CCCCC[C@@H](C)OC1=O.
What is the InChIKey of methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The InChIKey is LHGLJJAJMREPLS-RISCZKNCSA-N. The full InChI is InChI=1S/C16H24O6S/c1-11-6-4-3-5-7-12(17)13(18)10-14(16(20)22-11)23-9-8-15(19)21-2/h11,14H,3-10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate has a molecular weight of 344.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 164668503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).