[(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol

C14H16O4S8 — CID 101446387

IUPAC[(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
SMILESOC[C@@H]1SC2=C(SC(=C3SC4=C(S3)S[C@H](CO)[C@H](CO)S4)S2)S[C@H]1CO
InChIInChI=1S/C14H16O4S8/c15-1-5-6(2-16)20-10-9(19-5)23-13(24-10)14-25-11-12(26-14)22-8(4-18)7(3-17)21-11/h5-8,15-18H,1-4H2/t5-,6-,7-,8+/m0/s1
InChIKeyCLVBNHKRIMLMJU-DKXJUACHSA-N
MW504.81 g/mol
LogP3.73
Rot. Bonds4

About [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol

[(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol (PubChem CID 101446387) has the molecular formula C14H16O4S8 and a molecular weight of 504.81 g/mol. Its IUPAC name is [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol.

Molecular Properties

Compound Name[(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
PubChem CID101446387
Molecular FormulaC14H16O4S8
Molecular Weight504.81 g/mol
Exact Mass503.88
IUPAC Name[(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
SMILESOC[C@@H]1SC2=C(SC(=C3SC4=C(S3)S[C@H](CO)[C@H](CO)S4)S2)S[C@H]1CO
InChIInChI=1S/C14H16O4S8/c15-1-5-6(2-16)20-10-9(19-5)23-13(24-10)14-25-11-12(26-14)22-8(4-18)7(3-17)21-11/h5-8,15-18H,1-4H2/t5-,6-,7-,8+/m0/s1
InChIKeyCLVBNHKRIMLMJU-DKXJUACHSA-N
XLogP3.73
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol with MolForge

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Related Compounds

[(5R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 10501953
[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 11350525
[2-[5,6-Bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 15103506
[(2E)-2-[5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 15339171
[(5R,6R)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 23635435
[2-[(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 23635436
[2-[(5R,6S)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 23635437
[(5S,6R)-2-[(5R,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 23635438
[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 74074260
[2-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 101064872
2-[2-(5,6-Dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]ethanol
CID 101237547
[(5S,6S)-2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
CID 101512658

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?
The IUPAC name of [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol (CID 101446387) is [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol.
What is the SMILES notation for [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?
The canonical SMILES for [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol is OC[C@@H]1SC2=C(SC(=C3SC4=C(S3)S[C@H](CO)[C@H](CO)S4)S2)S[C@H]1CO.
What is the InChIKey of [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?
The InChIKey is CLVBNHKRIMLMJU-DKXJUACHSA-N. The full InChI is InChI=1S/C14H16O4S8/c15-1-5-6(2-16)20-10-9(19-5)23-13(24-10)14-25-11-12(26-14)22-8(4-18)7(3-17)21-11/h5-8,15-18H,1-4H2/t5-,6-,7-,8+/m0/s1.
What are the key properties of [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?
[(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol has a molecular weight of 504.81 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-2-[(5S,6R)-5,6-bis(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol is sourced from PubChem (CID 101446387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).