2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C9H16O11S2 — CID 59034156

IUPAC2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCC1OCC2OC(C)C(OSOOO)C(OSOOO)C2O1
InChIInChI=1S/C9H16O11S2/c1-4-7(15-21-19-17-10)9(16-22-20-18-11)8-6(13-4)3-12-5(2)14-8/h4-11H,3H2,1-2H3
InChIKeyMOJLEPFQYCTMQO-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.27
Rot. Bonds8

About 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 59034156) has the molecular formula C9H16O11S2 and a molecular weight of 364.35 g/mol. Its IUPAC name is 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID59034156
Molecular FormulaC9H16O11S2
Molecular Weight364.35 g/mol
Exact Mass364.01
IUPAC Name2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCC1OCC2OC(C)C(OSOOO)C(OSOOO)C2O1
InChIInChI=1S/C9H16O11S2/c1-4-7(15-21-19-17-10)9(16-22-20-18-11)8-6(13-4)3-12-5(2)14-8/h4-11H,3H2,1-2H3
InChIKeyMOJLEPFQYCTMQO-UHFFFAOYSA-N
XLogP1.27
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 59034156) is 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CC1OCC2OC(C)C(OSOOO)C(OSOOO)C2O1.
What is the InChIKey of 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is MOJLEPFQYCTMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O11S2/c1-4-7(15-21-19-17-10)9(16-22-20-18-11)8-6(13-4)3-12-5(2)14-8/h4-11H,3H2,1-2H3.
What are the key properties of 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 364.35 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-7,8-bis(trioxidanylsulfanyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 59034156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).