(6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one

C11H16O5S4 — CID 10784503

IUPAC(6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one
SMILESCOCCOCO[C@H]1CSc2sc(=O)sc2SC[C@@H]1O
InChIInChI=1S/C11H16O5S4/c1-14-2-3-15-6-16-8-5-18-10-9(17-4-7(8)12)19-11(13)20-10/h7-8,12H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyAWKAVXNXFRZDEN-YUMQZZPRSA-N
MW356.51 g/mol
LogP1.73
Rot. Bonds6

About (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one

(6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one (PubChem CID 10784503) has the molecular formula C11H16O5S4 and a molecular weight of 356.51 g/mol. Its IUPAC name is (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one.

Molecular Properties

Compound Name(6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one
PubChem CID10784503
Molecular FormulaC11H16O5S4
Molecular Weight356.51 g/mol
Exact Mass355.99
IUPAC Name(6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one
SMILESCOCCOCO[C@H]1CSc2sc(=O)sc2SC[C@@H]1O
InChIInChI=1S/C11H16O5S4/c1-14-2-3-15-6-16-8-5-18-10-9(17-4-7(8)12)19-11(13)20-10/h7-8,12H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyAWKAVXNXFRZDEN-YUMQZZPRSA-N
XLogP1.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one with MolForge

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Related Compounds

6,6-bis(2-methoxyethoxymethoxymethyl)-5,7-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-one
CID 10742550
(6R,7R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-6,7-bis(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine
CID 10746456
2-(2-methoxyethoxymethoxy)cyclopentan-1-ol
CID 71435255
(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
CID 102096483
(6R,7R)-2-[(5S,6S)-5,6-bis(2-methoxyethoxymethoxy)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-6,7-bis(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocine
CID 10819262
(4S,5R)-4-(2-methoxyethoxymethoxy)-5-(trifluoromethyl)oxolan-2-one
CID 102355572
6-(2-methoxyethoxymethoxy)-6,7-dihydro-5H-thieno[3,2-b]thiopyran-2-sulfonamide
CID 70446569
3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane
CID 22088971
2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde
CID 101178614
3-(2-methoxyethoxymethoxy)-2-methylpyran-4-one
CID 10856838
2-[[4-(2-methoxyethoxymethoxy)phenoxy]methyl]oxirane
CID 74928009
(4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one
CID 134939415

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one?
The IUPAC name of (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one (CID 10784503) is (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one.
What is the SMILES notation for (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one?
The canonical SMILES for (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one is COCCOCO[C@H]1CSc2sc(=O)sc2SC[C@@H]1O.
What is the InChIKey of (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one?
The InChIKey is AWKAVXNXFRZDEN-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H16O5S4/c1-14-2-3-15-6-16-8-5-18-10-9(17-4-7(8)12)19-11(13)20-10/h7-8,12H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one?
(6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one has a molecular weight of 356.51 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-hydroxy-6-(2-methoxyethoxymethoxy)-5,6,7,8-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiocin-2-one is sourced from PubChem (CID 10784503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).