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

C15H24O7S — CID 156582696

IUPAC(2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H]1CCCCC[C@H](O)C(=O)C[C@H](SC[C@@H](O)C(=O)O)C(=O)O1
InChIInChI=1S/C15H24O7S/c1-9-5-3-2-4-6-10(16)11(17)7-13(15(21)22-9)23-8-12(18)14(19)20/h9-10,12-13,16,18H,2-8H2,1H3,(H,19,20)/t9-,10+,12-,13+/m1/s1
InChIKeyGSTWZLPEJDAGJV-DNIRFERGSA-N
MW348.42 g/mol
LogP0.75
Rot. Bonds4

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

(2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid (PubChem CID 156582696) has the molecular formula C15H24O7S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
PubChem CID156582696
Molecular FormulaC15H24O7S
Molecular Weight348.42 g/mol
Exact Mass348.12
IUPAC Name(2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid
SMILESC[C@@H]1CCCCC[C@H](O)C(=O)C[C@H](SC[C@@H](O)C(=O)O)C(=O)O1
InChIInChI=1S/C15H24O7S/c1-9-5-3-2-4-6-10(16)11(17)7-13(15(21)22-9)23-8-12(18)14(19)20/h9-10,12-13,16,18H,2-8H2,1H3,(H,19,20)/t9-,10+,12-,13+/m1/s1
InChIKeyGSTWZLPEJDAGJV-DNIRFERGSA-N
XLogP0.75
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid (CID 156582696) is (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid is C[C@@H]1CCCCC[C@H](O)C(=O)C[C@H](SC[C@@H](O)C(=O)O)C(=O)O1.
What is the InChIKey of (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid?
The InChIKey is GSTWZLPEJDAGJV-DNIRFERGSA-N. The full InChI is InChI=1S/C15H24O7S/c1-9-5-3-2-4-6-10(16)11(17)7-13(15(21)22-9)23-8-12(18)14(19)20/h9-10,12-13,16,18H,2-8H2,1H3,(H,19,20)/t9-,10+,12-,13+/m1/s1.
What are the key properties of (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid?
(2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid has a molecular weight of 348.42 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 156582696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).