dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate

C18H28O8S — CID 10960456

IUPACdipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1OC([C@H]2CSC[C@H]([C@@H](C)O)C2=O)O[C@H]1C(=O)OC(C)C
InChIInChI=1S/C18H28O8S/c1-8(2)23-16(21)14-15(17(22)24-9(3)4)26-18(25-14)12-7-27-6-11(10(5)19)13(12)20/h8-12,14-15,18-19H,6-7H2,1-5H3/t10-,11-,12+,14-,15-/m1/s1
InChIKeyGNBOOTIQMHRUSA-GGUBGCTKSA-N
MW404.48 g/mol
LogP0.93
Rot. Bonds6

About dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate

dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 10960456) has the molecular formula C18H28O8S and a molecular weight of 404.48 g/mol. Its IUPAC name is dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID10960456
Molecular FormulaC18H28O8S
Molecular Weight404.48 g/mol
Exact Mass404.15
IUPAC Namedipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1OC([C@H]2CSC[C@H]([C@@H](C)O)C2=O)O[C@H]1C(=O)OC(C)C
InChIInChI=1S/C18H28O8S/c1-8(2)23-16(21)14-15(17(22)24-9(3)4)26-18(25-14)12-7-27-6-11(10(5)19)13(12)20/h8-12,14-15,18-19H,6-7H2,1-5H3/t10-,11-,12+,14-,15-/m1/s1
InChIKeyGNBOOTIQMHRUSA-GGUBGCTKSA-N
XLogP0.93
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10915369
dipropan-2-yl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10937294
dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11732257
methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate
CID 158305179

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate (CID 10960456) is dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate is CC(C)OC(=O)[C@@H]1OC([C@H]2CSC[C@H]([C@@H](C)O)C2=O)O[C@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is GNBOOTIQMHRUSA-GGUBGCTKSA-N. The full InChI is InChI=1S/C18H28O8S/c1-8(2)23-16(21)14-15(17(22)24-9(3)4)26-18(25-14)12-7-27-6-11(10(5)19)13(12)20/h8-12,14-15,18-19H,6-7H2,1-5H3/t10-,11-,12+,14-,15-/m1/s1.
What are the key properties of dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 404.48 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 10960456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).