[(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate

C15H22O7S2 — CID 102012962

IUPAC[(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C1SCCCS1
InChIInChI=1S/C15H22O7S2/c1-8(16)19-7-11-12(15-23-5-4-6-24-15)13(20-9(2)17)14(22-11)21-10(3)18/h11-15H,4-7H2,1-3H3/t11-,12-,13-,14+/m1/s1
InChIKeyGTCBCVMDMJSXTN-SYQHCUMBSA-N
MW378.47 g/mol
LogP1.58
Rot. Bonds5

About [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate (PubChem CID 102012962) has the molecular formula C15H22O7S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate
PubChem CID102012962
Molecular FormulaC15H22O7S2
Molecular Weight378.47 g/mol
Exact Mass378.08
IUPAC Name[(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C1SCCCS1
InChIInChI=1S/C15H22O7S2/c1-8(16)19-7-11-12(15-23-5-4-6-24-15)13(20-9(2)17)14(22-11)21-10(3)18/h11-15H,4-7H2,1-3H3/t11-,12-,13-,14+/m1/s1
InChIKeyGTCBCVMDMJSXTN-SYQHCUMBSA-N
XLogP1.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S)-4-(1,3-dithian-2-yl)-5-(hydroxymethyl)-2-methoxyoxolan-3-ol
CID 134985915
Xylopyranoside, methyl 4-thio-, triacetate, alpha-d-
CID 540093
[(2S,3R,4R,5S)-3-acetyloxy-5-acetylsulfanyl-2-methoxyoxan-4-yl] acetate
CID 10542680
[(3S,4S,5S,6S)-5-acetyloxy-4-acetylsulfanyl-6-methoxyoxan-3-yl] acetate
CID 10804582
[(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 11162991
[(3R,4S)-5-acetyloxy-4-methyl-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate;[(3R,4S)-5,6-diacetyloxy-4-methyloxan-3-yl] acetate;methanedithiol
CID 158482853
(2S)-4-[(4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-2-[2-[(1S)-1-methylsulfanylethyl]sulfanylethyl]-1,3-dioxane
CID 163562421
(2,3,5-Triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
CID 3420184
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate
CID 10767940
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R)-2-(2-methyl-1,3-dithiolan-2-yl)propoxy]oxan-2-yl]methyl acetate
CID 10791759
[(4R,5R)-5-acetyloxy-4-ethylsulfanyloxan-2-yl] acetate
CID 10901425
[(2R,3S)-5-acetyloxy-3-ethylsulfanyloxolan-2-yl]methyl acetate
CID 10934280

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate (CID 102012962) is [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C1SCCCS1.
What is the InChIKey of [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate?
The InChIKey is GTCBCVMDMJSXTN-SYQHCUMBSA-N. The full InChI is InChI=1S/C15H22O7S2/c1-8(16)19-7-11-12(15-23-5-4-6-24-15)13(20-9(2)17)14(22-11)21-10(3)18/h11-15H,4-7H2,1-3H3/t11-,12-,13-,14+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate?
[(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate has a molecular weight of 378.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4,5-diacetyloxy-3-(1,3-dithian-2-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 102012962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).