(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

C28H44O12S8 — CID 10819262

IUPAC(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
SMILESCOCCOCO[C@H]1CSC2=C(SC[C@@H]1OCOCCOC)SC(=C1SC3=C(S1)S[C@H](OCOCCOC)[C@@H](OCOCCOC)S3)S2
InChIInChI=1S/C28H44O12S8/c1-29-5-9-33-15-37-19-13-41-23-24(42-14-20(19)38-16-34-10-6-30-2)46-27(45-23)28-47-25-26(48-28)44-22(40-18-36-12-8-32-4)21(43-25)39-17-35-11-7-31-3/h19-22H,5-18H2,1-4H3/t19-,20-,21-,22-/m0/s1
InChIKeyOOCGYOUOPOKMCY-CMOCDZPBSA-N
MW829.18 g/mol
LogP6.22
Rot. Bonds24

About (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

(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 (PubChem CID 10819262) has the molecular formula C28H44O12S8 and a molecular weight of 829.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10819262
Molecular FormulaC28H44O12S8
Molecular Weight829.18 g/mol
Exact Mass828.06
IUPAC Name(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
SMILESCOCCOCO[C@H]1CSC2=C(SC[C@@H]1OCOCCOC)SC(=C1SC3=C(S1)S[C@H](OCOCCOC)[C@@H](OCOCCOC)S3)S2
InChIInChI=1S/C28H44O12S8/c1-29-5-9-33-15-37-19-13-41-23-24(42-14-20(19)38-16-34-10-6-30-2)46-27(45-23)28-47-25-26(48-28)44-22(40-18-36-12-8-32-4)21(43-25)39-17-35-11-7-31-3/h19-22H,5-18H2,1-4H3/t19-,20-,21-,22-/m0/s1
InChIKeyOOCGYOUOPOKMCY-CMOCDZPBSA-N
XLogP6.22
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.18
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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-[(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 with MolForge

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Related Compounds

(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
(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
1-(ethoxymethoxy)-2-methoxyethane
CID 18398264
6-(2-methoxyethoxymethoxy)-6,7-dihydro-5H-thieno[3,2-b]thiopyran-2-sulfonamide
CID 70446569
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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCOCO[C@H]1CSC2=C(SC[C@@H]1OCOCCOC)SC(=C1SC3=C(S1)S[C@H](OCOCCOC)[C@@H](OCOCCOC)S3)S2.
What is the InChIKey of (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?
The InChIKey is OOCGYOUOPOKMCY-CMOCDZPBSA-N. The full InChI is InChI=1S/C28H44O12S8/c1-29-5-9-33-15-37-19-13-41-23-24(42-14-20(19)38-16-34-10-6-30-2)46-27(45-23)28-47-25-26(48-28)44-22(40-18-36-12-8-32-4)21(43-25)39-17-35-11-7-31-3/h19-22H,5-18H2,1-4H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 829.18 g/mol, XLogP of 6.22, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10819262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).