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

C16H24O7S — CID 10915369

IUPACdipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1OC([C@@H]2CSCCC2=O)O[C@H]1C(=O)OC(C)C
InChIInChI=1S/C16H24O7S/c1-8(2)20-14(18)12-13(15(19)21-9(3)4)23-16(22-12)10-7-24-6-5-11(10)17/h8-10,12-13,16H,5-7H2,1-4H3/t10-,12-,13-/m1/s1
InChIKeyARLXADBAQMNCPJ-RAIGVLPGSA-N
MW360.43 g/mol
LogP1.32
Rot. Bonds5

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

dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 10915369) has the molecular formula C16H24O7S and a molecular weight of 360.43 g/mol. Its IUPAC name is dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID10915369
Molecular FormulaC16H24O7S
Molecular Weight360.43 g/mol
Exact Mass360.12
IUPAC Namedipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCC(C)OC(=O)[C@@H]1OC([C@@H]2CSCCC2=O)O[C@H]1C(=O)OC(C)C
InChIInChI=1S/C16H24O7S/c1-8(2)20-14(18)12-13(15(19)21-9(3)4)23-16(22-12)10-7-24-6-5-11(10)17/h8-10,12-13,16H,5-7H2,1-4H3/t10-,12-,13-/m1/s1
InChIKeyARLXADBAQMNCPJ-RAIGVLPGSA-N
XLogP1.32
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-[(3R,5R)-5-[(1R)-1-hydroxyethyl]-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 10960456
diethyl (4R,5R)-2-[(3R)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11099617
diethyl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate
CID 11110371
Methyl 2-[2-(thian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168473
Methyl 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117168669
Methyl 2-[2-methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117168671
2-[2-(Thian-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168766
Methyl 2-[2-(thian-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168767
Methyl 2-[2-methyl-2-(thian-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168769
Methyl 2-[2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117169257

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate (CID 10915369) is dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate is CC(C)OC(=O)[C@@H]1OC([C@@H]2CSCCC2=O)O[C@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is ARLXADBAQMNCPJ-RAIGVLPGSA-N. The full InChI is InChI=1S/C16H24O7S/c1-8(2)20-14(18)12-13(15(19)21-9(3)4)23-16(22-12)10-7-24-6-5-11(10)17/h8-10,12-13,16H,5-7H2,1-4H3/t10-,12-,13-/m1/s1.
What are the key properties of dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate?
dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 360.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (4R,5R)-2-[(3S)-4-oxothian-3-yl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 10915369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).