(6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate

C11H16O6S2 — CID 541060

IUPAC(6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate
SMILESCOC1OC2CSSC2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C11H16O6S2/c1-5(12)15-8-9(16-6(2)13)11(14-3)17-7-4-18-19-10(7)8/h7-11H,4H2,1-3H3
InChIKeySXRLHEDLRGETHC-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.98
Rot. Bonds3

About (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate

(6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate (PubChem CID 541060) has the molecular formula C11H16O6S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate
PubChem CID541060
Molecular FormulaC11H16O6S2
Molecular Weight308.38 g/mol
Exact Mass308.04
IUPAC Name(6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate
SMILESCOC1OC2CSSC2C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C11H16O6S2/c1-5(12)15-8-9(16-6(2)13)11(14-3)17-7-4-18-19-10(7)8/h7-11H,4H2,1-3H3
InChIKeySXRLHEDLRGETHC-UHFFFAOYSA-N
XLogP0.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-yl)methyl acetate
CID 298218
1,2,3,4-Tetra-O-acetyl-6-S-(diethylarsino)-6-thiohexopyranose
CID 326780
(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
3,4,6-Tri-O-acetyl-1,2-O-ethylidenehexopyranose
CID 5231228
6-O-Acetyl-1,2:3,4-DI-O-isopropylidene-alpha-D-galactopyranose
CID 7024689
[(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
(6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl) acetate
CID 359629
Dimethyl-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methylsulfanyl]arsane
CID 430135
[(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
1,2:3,4-Diisopropyliden-6-deoxy-6-thio-alpha-D-galactopyranose
CID 10707610
3,4,6-Tri-O-acetyl-1,2-[(S)-ethylidene]-beta-D-mannopyranose
CID 10860532
3,4,6-Tri-O-acetyl-a-D-glucopyranose-1,2-(methyl orthoacetate)
CID 11057545

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate?
The IUPAC name of (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate (CID 541060) is (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate.
What is the SMILES notation for (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate?
The canonical SMILES for (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate is COC1OC2CSSC2C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate?
The InChIKey is SXRLHEDLRGETHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S2/c1-5(12)15-8-9(16-6(2)13)11(14-3)17-7-4-18-19-10(7)8/h7-11H,4H2,1-3H3.
What are the key properties of (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate?
(6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate has a molecular weight of 308.38 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-5-methoxy-3,3a,5,6,7,7a-hexahydrodithiolo[4,3-b]pyran-7-yl) acetate is sourced from PubChem (CID 541060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).