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

C16H26O7S — CID 163008644

IUPACmethyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](O)CS[C@@H]1CC(=O)O[C@@H](C)CCCCC[C@@H](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/t10-,11+,12+,13+/m0/s1
InChIKeyVZIWNOAEUWFTFJ-UMSGYPCISA-N
MW362.44 g/mol
LogP0.84
Rot. Bonds4

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

methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate (PubChem CID 163008644) has the molecular formula C16H26O7S and a molecular weight of 362.44 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate
PubChem CID163008644
Molecular FormulaC16H26O7S
Molecular Weight362.44 g/mol
Exact Mass362.14
IUPAC Namemethyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](O)CS[C@@H]1CC(=O)O[C@@H](C)CCCCC[C@@H](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/t10-,11+,12+,13+/m0/s1
InChIKeyVZIWNOAEUWFTFJ-UMSGYPCISA-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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Related Compounds

Berkeleylactone A
CID 132967549
Berkeleylactone B
CID 132967550
Pandangolide 3
CID 10594821
Pandangolide 4
CID 10791120
2-Hydroxy-3-(10-methyl-2,7-dioxooxecan-5-yl)sulanylpropanoic acid
CID 23757162
cis-(6S,16R)-6-hydroxy-16-methyl-3-(2,2,2-trifluoroethylsulfanyl)-oxacyclohexadecane-2,5-dione
CID 56659789
methyl 2-[[(4R,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulanyl]acetate
CID 72708526
Thiocladospolide A
CID 139053060
Thiocladospolide D
CID 145721001
Thiocladospolide B
CID 145721002
Thiocladospolide E
CID 146683424
Thiocladospolide F
CID 156582695

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate (CID 163008644) is methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate is COC(=O)[C@H](O)CS[C@@H]1CC(=O)O[C@@H](C)CCCCC[C@@H](O)C1=O.
What is the InChIKey of methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate?
The InChIKey is VZIWNOAEUWFTFJ-UMSGYPCISA-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/t10-,11+,12+,13+/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate?
methyl (2S)-2-hydroxy-3-[[(4R,6R,12S)-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 (2S)-2-hydroxy-3-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]propanoate is sourced from PubChem (CID 163008644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).