[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone

C16H26O6S2 — CID 134937182

IUPAC[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone
SMILESCC1(C)OCC([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C(=O)C2SCCCS2)O1
InChIInChI=1S/C16H26O6S2/c1-15(2)19-8-9(20-15)10(17)12-13(22-16(3,4)21-12)11(18)14-23-6-5-7-24-14/h9-10,12-14,17H,5-8H2,1-4H3/t9?,10-,12+,13-/m1/s1
InChIKeyDYSKRQRHEOFDJW-AABPYCQOSA-N
MW378.51 g/mol
LogP1.78
Rot. Bonds4

About [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone

[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone (PubChem CID 134937182) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone.

Molecular Properties

Compound Name[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone
PubChem CID134937182
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Name[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone
SMILESCC1(C)OCC([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C(=O)C2SCCCS2)O1
InChIInChI=1S/C16H26O6S2/c1-15(2)19-8-9(20-15)10(17)12-13(22-16(3,4)21-12)11(18)14-23-6-5-7-24-14/h9-10,12-14,17H,5-8H2,1-4H3/t9?,10-,12+,13-/m1/s1
InChIKeyDYSKRQRHEOFDJW-AABPYCQOSA-N
XLogP1.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone with MolForge

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Related Compounds

Sodium (S)-4-((4S,5R)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511268
Sodium (S)-4-((4R,5S)-5-(bis(ethylthio)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511287
methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
CID 11123293
S-methyl (4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbothioate
CID 21591706
(4S)-4-[(4R,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
CID 44511265
(4S)-4-[(4S,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
CID 44511286
ethyl 2-[(R)-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiane-2-carboxylate
CID 101020527
methyl (3R)-3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
CID 101020528
sodium (4S)-4-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 102171056
(4S)-4-[(4R,5R)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
CID 102171057
sodium (4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 102171058
(4S)-4-[(4S,5S)-5-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoic acid
CID 102171059

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone?
The IUPAC name of [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone (CID 134937182) is [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone.
What is the SMILES notation for [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone?
The canonical SMILES for [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone is CC1(C)OCC([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2C(=O)C2SCCCS2)O1.
What is the InChIKey of [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone?
The InChIKey is DYSKRQRHEOFDJW-AABPYCQOSA-N. The full InChI is InChI=1S/C16H26O6S2/c1-15(2)19-8-9(20-15)10(17)12-13(22-16(3,4)21-12)11(18)14-23-6-5-7-24-14/h9-10,12-14,17H,5-8H2,1-4H3/t9?,10-,12+,13-/m1/s1.
What are the key properties of [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone?
[(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone has a molecular weight of 378.51 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanone is sourced from PubChem (CID 134937182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).