4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide

C20H32O13S4 — CID 157115907

IUPAC4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide
SMILESO=S1(=O)CCCCO1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC1C2O3.O=S1(=O)OC2CC3CC2C1C3
InChIInChI=1S/C7H10O3S.C6H8O4S.C4H8O3S.C3H6O3S/c8-11(9)7-3-4-1-5(7)6(2-4)10-11;7-11(8)5-2-3-1-4(10-11)6(5)9-3;5-8(6)4-2-1-3-7-8;4-7(5)3-1-2-6-7/h4-7H,1-3H2;3-6H,1-2H2;1-4H2;1-3H2
InChIKeyAHKBBKJVNRDKBG-UHFFFAOYSA-N
MW608.73 g/mol
LogP0.02
Rot. Bonds

About 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide

4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide (PubChem CID 157115907) has the molecular formula C20H32O13S4 and a molecular weight of 608.73 g/mol. Its IUPAC name is 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide
PubChem CID157115907
Molecular FormulaC20H32O13S4
Molecular Weight608.73 g/mol
Exact Mass608.07
IUPAC Name4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide
SMILESO=S1(=O)CCCCO1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC1C2O3.O=S1(=O)OC2CC3CC2C1C3
InChIInChI=1S/C7H10O3S.C6H8O4S.C4H8O3S.C3H6O3S/c8-11(9)7-3-4-1-5(7)6(2-4)10-11;7-11(8)5-2-3-1-4(10-11)6(5)9-3;5-8(6)4-2-1-3-7-8;4-7(5)3-1-2-6-7/h4-7H,1-3H2;3-6H,1-2H2;1-4H2;1-3H2
InChIKeyAHKBBKJVNRDKBG-UHFFFAOYSA-N
XLogP0.02
TPSA182.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide?
The IUPAC name of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide (CID 157115907) is 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide.
What is the SMILES notation for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide?
The canonical SMILES for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide is O=S1(=O)CCCCO1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC1C2O3.O=S1(=O)OC2CC3CC2C1C3.
What is the InChIKey of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide?
The InChIKey is AHKBBKJVNRDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S.C6H8O4S.C4H8O3S.C3H6O3S/c8-11(9)7-3-4-1-5(7)6(2-4)10-11;7-11(8)5-2-3-1-4(10-11)6(5)9-3;5-8(6)4-2-1-3-7-8;4-7(5)3-1-2-6-7/h4-7H,1-3H2;3-6H,1-2H2;1-4H2;1-3H2.
What are the key properties of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide?
4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide has a molecular weight of 608.73 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiane 2,2-dioxide;oxathiolane 2,2-dioxide is sourced from PubChem (CID 157115907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).