[(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate

C20H32O8S2 — CID 10073140

IUPAC[(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
SMILESCC(=O)O[C@@H]1COC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1[C@@H](OC(C)=O)C1SCCCS1
InChIInChI=1S/C20H32O8S2/c1-11(21)24-13-10-23-19(3,4)26-14(13)15-16(28-20(5,6)27-15)17(25-12(2)22)18-29-8-7-9-30-18/h13-18H,7-10H2,1-6H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeySJIDSAJBOBRJLN-NQNKBUKLSA-N
MW464.60 g/mol
LogP2.72
Rot. Bonds5

About [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate

[(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate (PubChem CID 10073140) has the molecular formula C20H32O8S2 and a molecular weight of 464.60 g/mol. Its IUPAC name is [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate.

Molecular Properties

Compound Name[(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
PubChem CID10073140
Molecular FormulaC20H32O8S2
Molecular Weight464.60 g/mol
Exact Mass464.15
IUPAC Name[(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
SMILESCC(=O)O[C@@H]1COC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1[C@@H](OC(C)=O)C1SCCCS1
InChIInChI=1S/C20H32O8S2/c1-11(21)24-13-10-23-19(3,4)26-14(13)15-16(28-20(5,6)27-15)17(25-12(2)22)18-29-8-7-9-30-18/h13-18H,7-10H2,1-6H3/t13-,14-,15+,16-,17-/m1/s1
InChIKeySJIDSAJBOBRJLN-NQNKBUKLSA-N
XLogP2.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The IUPAC name of [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate (CID 10073140) is [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate.
What is the SMILES notation for [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The canonical SMILES for [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate is CC(=O)O[C@@H]1COC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1[C@@H](OC(C)=O)C1SCCCS1.
What is the InChIKey of [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
The InChIKey is SJIDSAJBOBRJLN-NQNKBUKLSA-N. The full InChI is InChI=1S/C20H32O8S2/c1-11(21)24-13-10-23-19(3,4)26-14(13)15-16(28-20(5,6)27-15)17(25-12(2)22)18-29-8-7-9-30-18/h13-18H,7-10H2,1-6H3/t13-,14-,15+,16-,17-/m1/s1.
What are the key properties of [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate?
[(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate has a molecular weight of 464.60 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-4-[(4S,5R)-5-[(R)-acetyloxy(1,3-dithian-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate is sourced from PubChem (CID 10073140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).