4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate

C25H29O11S2- — CID 177105615

IUPAC4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate
SMILESCC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])cc1C1CCCC1
InChIInChI=1S/C25H30O11S2/c1-12(26)33-21-20-19(24-23(35-20)22(21)36-38(24,31)32)25(27)34-17-10-16(14-8-4-5-9-14)18(37(28,29)30)11-15(17)13-6-2-3-7-13/h10-11,13-14,19-24H,2-9H2,1H3,(H,28,29,30)/p-1
InChIKeyQDGWUHXTJDLSFT-UHFFFAOYSA-M
MW569.63 g/mol
LogP2.24
Rot. Bonds6

About 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate

4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate (PubChem CID 177105615) has the molecular formula C25H29O11S2- and a molecular weight of 569.63 g/mol. Its IUPAC name is 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate.

Molecular Properties

Compound Name4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate
PubChem CID177105615
Molecular FormulaC25H29O11S2-
Molecular Weight569.63 g/mol
Exact Mass569.12
IUPAC Name4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate
SMILESCC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])cc1C1CCCC1
InChIInChI=1S/C25H30O11S2/c1-12(26)33-21-20-19(24-23(35-20)22(21)36-38(24,31)32)25(27)34-17-10-16(14-8-4-5-9-14)18(37(28,29)30)11-15(17)13-6-2-3-7-13/h10-11,13-14,19-24H,2-9H2,1H3,(H,28,29,30)/p-1
InChIKeyQDGWUHXTJDLSFT-UHFFFAOYSA-M
XLogP2.24
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate?
The IUPAC name of 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate (CID 177105615) is 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate.
What is the SMILES notation for 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate?
The canonical SMILES for 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate is CC(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1cc(C2CCCC2)c(S(=O)(=O)[O-])cc1C1CCCC1.
What is the InChIKey of 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate?
The InChIKey is QDGWUHXTJDLSFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30O11S2/c1-12(26)33-21-20-19(24-23(35-20)22(21)36-38(24,31)32)25(27)34-17-10-16(14-8-4-5-9-14)18(37(28,29)30)11-15(17)13-6-2-3-7-13/h10-11,13-14,19-24H,2-9H2,1H3,(H,28,29,30)/p-1.
What are the key properties of 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate?
4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate has a molecular weight of 569.63 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,5-dicyclopentylbenzenesulfonate is sourced from PubChem (CID 177105615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).