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

C18H30O8S — CID 11732257

IUPACdipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1OC([C@H]2CSC[C@H]([C@@H](C)O)[C@H]2O)O[C@H]1C(=O)OC(C)C
InChIInChI=1S/C18H30O8S/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/h8-15,18-20H,6-7H2,1-5H3/t10-,11-,12+,13-,14-,15-/m1/s1
InChIKeyWBGMZPHMIMBCCQ-QAUDVVSPSA-N
MW406.50 g/mol
LogP0.72
Rot. Bonds6

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

dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 11732257) has the molecular formula C18H30O8S and a molecular weight of 406.50 g/mol. Its IUPAC name is dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID11732257
Molecular FormulaC18H30O8S
Molecular Weight406.50 g/mol
Exact Mass406.17
IUPAC Namedipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1OC([C@H]2CSC[C@H]([C@@H](C)O)[C@H]2O)O[C@H]1C(=O)OC(C)C
InChIInChI=1S/C18H30O8S/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/h8-15,18-20H,6-7H2,1-5H3/t10-,11-,12+,13-,14-,15-/m1/s1
InChIKeyWBGMZPHMIMBCCQ-QAUDVVSPSA-N
XLogP0.72
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl (4R,5R)-2-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10960456
2-[2-(Thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117169256
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-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of 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) is dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-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)[C@H]2O)O[C@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is WBGMZPHMIMBCCQ-QAUDVVSPSA-N. The full InChI is InChI=1S/C18H30O8S/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/h8-15,18-20H,6-7H2,1-5H3/t10-,11-,12+,13-,14-,15-/m1/s1.
What are the key properties of dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 406.50 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (4R,5R)-2-[(3S,4R,5R)-4-hydroxy-5-[(1R)-1-hydroxyethyl]thian-3-yl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 11732257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).