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

C14H22O6S — CID 163052539

IUPAC2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid
SMILESC[C@H]1CCCCC[C@@H](O)C(=O)[C@H](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)/t9-,10+,11+/m0/s1
InChIKeyVVKPWHINRBQMFJ-HBNTYKKESA-N
MW318.39 g/mol
LogP1.39
Rot. Bonds3

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

2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid (PubChem CID 163052539) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid
PubChem CID163052539
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid
SMILESC[C@H]1CCCCC[C@@H](O)C(=O)[C@H](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)/t9-,10+,11+/m0/s1
InChIKeyVVKPWHINRBQMFJ-HBNTYKKESA-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

Analyze 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid with MolForge

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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
(6R,12S)-6-hydroxy-12-methyloxacyclodoecane-2,5-dione
CID 102181686
Thiocladospolide A
CID 139053060
Thiocladospolide D
CID 145721001
Thiocladospolide E
CID 146683424
Thiocladospolide F
CID 156582695

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid (CID 163052539) is 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid is C[C@H]1CCCCC[C@@H](O)C(=O)[C@H](SCC(=O)O)CC(=O)O1.
What is the InChIKey of 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid?
The InChIKey is VVKPWHINRBQMFJ-HBNTYKKESA-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)/t9-,10+,11+/m0/s1.
What are the key properties of 2-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid?
2-[[(4R,6R,12S)-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-[[(4R,6R,12S)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl]sulfanyl]acetic acid is sourced from PubChem (CID 163052539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).