methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate

C16H26O7S — CID 10594821

IUPACmethyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate
SMILESCOC(=O)C(O)CSC1CC(=O)OC(C)CCCCCC(O)C1=O
InChIInChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3
InChIKeyVZIWNOAEUWFTFJ-UHFFFAOYSA-N
MW362.44 g/mol
LogP0.84
Rot. Bonds4

About methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate

methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate (PubChem CID 10594821) has the molecular formula C16H26O7S and a molecular weight of 362.44 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate
PubChem CID10594821
Molecular FormulaC16H26O7S
Molecular Weight362.44 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate
SMILESCOC(=O)C(O)CSC1CC(=O)OC(C)CCCCCC(O)C1=O
InChIInChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3
InChIKeyVZIWNOAEUWFTFJ-UHFFFAOYSA-N
XLogP0.84
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate (CID 10594821) is methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate is COC(=O)C(O)CSC1CC(=O)OC(C)CCCCCC(O)C1=O.
What is the InChIKey of methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate?
The InChIKey is VZIWNOAEUWFTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3.
What are the key properties of methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate?
methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate has a molecular weight of 362.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate is sourced from PubChem (CID 10594821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).