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

C16H26O6S — CID 139053060

IUPACmethyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](O)CS[C@H]1CC(=O)CCCCCC[C@@H](C)OC1=O
InChIInChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14+/m1/s1
InChIKeyHFADDBYELHNUNP-BNOWGMLFSA-N
MW346.45 g/mol
LogP1.87
Rot. Bonds4

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

methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate (PubChem CID 139053060) has the molecular formula C16H26O6S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
PubChem CID139053060
Molecular FormulaC16H26O6S
Molecular Weight346.45 g/mol
Exact Mass346.15
IUPAC Namemethyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](O)CS[C@H]1CC(=O)CCCCCC[C@@H](C)OC1=O
InChIInChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14+/m1/s1
InChIKeyHFADDBYELHNUNP-BNOWGMLFSA-N
XLogP1.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate (CID 139053060) is methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate is COC(=O)[C@H](O)CS[C@H]1CC(=O)CCCCCC[C@@H](C)OC1=O.
What is the InChIKey of methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
The InChIKey is HFADDBYELHNUNP-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H26O6S/c1-11-7-5-3-4-6-8-12(17)9-14(16(20)22-11)23-10-13(18)15(19)21-2/h11,13-14,18H,3-10H2,1-2H3/t11-,13-,14+/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate?
methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate has a molecular weight of 346.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 139053060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).