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

C15H24O6S — CID 156582697

IUPAC(2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H]1CCCCCCC(=O)C[C@H](SC[C@@H](O)C(=O)O)C(=O)O1
InChIInChI=1S/C15H24O6S/c1-10-6-4-2-3-5-7-11(16)8-13(15(20)21-10)22-9-12(17)14(18)19/h10,12-13,17H,2-9H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1
InChIKeySNYHQBOFQSOLPL-RTXFEEFZSA-N
MW332.42 g/mol
LogP1.78
Rot. Bonds4

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

(2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid (PubChem CID 156582697) has the molecular formula C15H24O6S and a molecular weight of 332.42 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
PubChem CID156582697
Molecular FormulaC15H24O6S
Molecular Weight332.42 g/mol
Exact Mass332.13
IUPAC Name(2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H]1CCCCCCC(=O)C[C@H](SC[C@@H](O)C(=O)O)C(=O)O1
InChIInChI=1S/C15H24O6S/c1-10-6-4-2-3-5-7-11(16)8-13(15(20)21-10)22-9-12(17)14(18)19/h10,12-13,17H,2-9H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1
InChIKeySNYHQBOFQSOLPL-RTXFEEFZSA-N
XLogP1.78
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid (CID 156582697) is (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid is C[C@@H]1CCCCCCC(=O)C[C@H](SC[C@@H](O)C(=O)O)C(=O)O1.
What is the InChIKey of (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid?
The InChIKey is SNYHQBOFQSOLPL-RTXFEEFZSA-N. The full InChI is InChI=1S/C15H24O6S/c1-10-6-4-2-3-5-7-11(16)8-13(15(20)21-10)22-9-12(17)14(18)19/h10,12-13,17H,2-9H2,1H3,(H,18,19)/t10-,12-,13+/m1/s1.
What are the key properties of (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid?
(2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid has a molecular weight of 332.42 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[(3S,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 156582697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).