(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

C20H28O6S8 — CID 10746456

IUPAC(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
SMILESCOCCOCO[C@H]1CSC2=C(SC[C@@H]1OCOCCOC)SC(=C1SC3=C(SCCS3)S1)S2
InChIInChI=1S/C20H28O6S8/c1-21-3-5-23-11-25-13-9-29-17-18(30-10-14(13)26-12-24-6-4-22-2)34-20(33-17)19-31-15-16(32-19)28-8-7-27-15/h13-14H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyQAGHPJMBMMOWGI-KBPBESRZSA-N
MW620.97 g/mol
LogP6.30
Rot. Bonds12

About (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

(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 (PubChem CID 10746456) has the molecular formula C20H28O6S8 and a molecular weight of 620.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10746456
Molecular FormulaC20H28O6S8
Molecular Weight620.97 g/mol
Exact Mass619.97
IUPAC Name(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
SMILESCOCCOCO[C@H]1CSC2=C(SC[C@@H]1OCOCCOC)SC(=C1SC3=C(SCCS3)S1)S2
InChIInChI=1S/C20H28O6S8/c1-21-3-5-23-11-25-13-9-29-17-18(30-10-14(13)26-12-24-6-4-22-2)34-20(33-17)19-31-15-16(32-19)28-8-7-27-15/h13-14H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyQAGHPJMBMMOWGI-KBPBESRZSA-N
XLogP6.30
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.97
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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)-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 with MolForge

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Related Compounds

(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
(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
2-(2-methoxyethoxymethoxy)cyclopentan-1-ol
CID 71435255
2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde
CID 101178614
(1S,3aS,4S,6aS)-4-(2-methoxyethoxymethoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
CID 102096483
cis-(1R,2S)-1-ethynyl-2-(2-methoxyethoxymethoxy)cyclohexane
CID 134895911
3,6-dibenzyl-4,5-bis(2-methoxyethoxymethoxy)thiepane
CID 22088971
(4S,5R)-4-(2-methoxyethoxymethoxy)-5-(trifluoromethyl)oxolan-2-one
CID 102355572
2-[(1R,2S,3R)-3-(2-methoxyethoxymethoxy)-2-(2-phenylmethoxyethyl)cyclopentyl]acetonitrile
CID 11791962
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCOCO[C@H]1CSC2=C(SC[C@@H]1OCOCCOC)SC(=C1SC3=C(SCCS3)S1)S2.
What is the InChIKey of (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?
The InChIKey is QAGHPJMBMMOWGI-KBPBESRZSA-N. The full InChI is InChI=1S/C20H28O6S8/c1-21-3-5-23-11-25-13-9-29-17-18(30-10-14(13)26-12-24-6-4-22-2)34-20(33-17)19-31-15-16(32-19)28-8-7-27-15/h13-14H,3-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.97 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).