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

C14H22O6S — CID 10781825

IUPAC2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid
SMILESCC1CCCCCC(O)C(=O)C(SCC(=O)O)CC(=O)O1
InChIInChI=1S/C14H22O6S/c1-9-5-3-2-4-6-10(15)14(19)11(7-13(18)20-9)21-8-12(16)17/h9-11,15H,2-8H2,1H3,(H,16,17)
InChIKeyVVKPWHINRBQMFJ-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.39
Rot. Bonds3

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

2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid (PubChem CID 10781825) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid
PubChem CID10781825
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid
SMILESCC1CCCCCC(O)C(=O)C(SCC(=O)O)CC(=O)O1
InChIInChI=1S/C14H22O6S/c1-9-5-3-2-4-6-10(15)14(19)11(7-13(18)20-9)21-8-12(16)17/h9-11,15H,2-8H2,1H3,(H,16,17)
InChIKeyVVKPWHINRBQMFJ-UHFFFAOYSA-N
XLogP1.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid (CID 10781825) is 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid is CC1CCCCCC(O)C(=O)C(SCC(=O)O)CC(=O)O1.
What is the InChIKey of 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid?
The InChIKey is VVKPWHINRBQMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S/c1-9-5-3-2-4-6-10(15)14(19)11(7-13(18)20-9)21-8-12(16)17/h9-11,15H,2-8H2,1H3,(H,16,17).
What are the key properties of 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid?
2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid has a molecular weight of 318.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 10781825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).