[(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

C16H24O9S — CID 134878552

IUPAC[(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCCSC1(C)OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C16H24O9S/c1-6-26-16(5)24-14-13(22-10(4)19)12(21-9(3)18)11(7-20-8(2)17)23-15(14)25-16/h11-15H,6-7H2,1-5H3/t11-,12-,13+,14-,15?,16?/m1/s1
InChIKeyXGJNUILTHMFUPZ-SPGNZJCFSA-N
MW392.43 g/mol
LogP0.98
Rot. Bonds6

About [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate

[(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (PubChem CID 134878552) has the molecular formula C16H24O9S and a molecular weight of 392.43 g/mol. Its IUPAC name is [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
PubChem CID134878552
Molecular FormulaC16H24O9S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name[(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
SMILESCCSC1(C)OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C16H24O9S/c1-6-26-16(5)24-14-13(22-10(4)19)12(21-9(3)18)11(7-20-8(2)17)23-15(14)25-16/h11-15H,6-7H2,1-5H3/t11-,12-,13+,14-,15?,16?/m1/s1
InChIKeyXGJNUILTHMFUPZ-SPGNZJCFSA-N
XLogP0.98
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate with MolForge

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Related Compounds

1,2,3,4-Tetra-O-acetyl-6-S-(diethylarsino)-6-thiohexopyranose
CID 326780
Thiokojibiose octaacetate
CID 455949
[3,4,5-Triacetoxy-6-[(3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-2-yl]methyl acetate
CID 471875
(6,7-diacetyloxy-2-ethoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl)methyl acetate
CID 430043
Ethyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-b-D-galactopyranosyl)-D-thioglucopyranoside
CID 3500270
3,4,6-Tri-O-acetyl-1,2-O-ethylidenehexopyranose
CID 5231228
[(3aS,5S,6R,7S,7aS)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 70801668
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340
[(2R,3S)-2,3-diacetyloxy-3-[(4S,5S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 394925
[2,3-Diacetoxy-3-[5-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] acetate
CID 496776
[(2R,3aS,5R,6R,7S,7aS)-6,7-diacetyloxy-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 10451280
3,4,6-Tri-O-acetyl-1,2-[(S)-ethylidene]-beta-D-mannopyranose
CID 10860532

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The IUPAC name of [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate (CID 134878552) is [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate.
What is the SMILES notation for [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The canonical SMILES for [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is CCSC1(C)OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1.
What is the InChIKey of [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
The InChIKey is XGJNUILTHMFUPZ-SPGNZJCFSA-N. The full InChI is InChI=1S/C16H24O9S/c1-6-26-16(5)24-14-13(22-10(4)19)12(21-9(3)18)11(7-20-8(2)17)23-15(14)25-16/h11-15H,6-7H2,1-5H3/t11-,12-,13+,14-,15?,16?/m1/s1.
What are the key properties of [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate?
[(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate has a molecular weight of 392.43 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate is sourced from PubChem (CID 134878552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).