(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate

C21H22O6S — CID 3404857

IUPAC(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate
SMILESCC1=CC(=O)C2=C(C)CC(OS(=O)(=O)c3ccccc3)C3C(C)C(=O)OC3C12
InChIInChI=1S/C21H22O6S/c1-11-9-15(22)17-12(2)10-16(19-13(3)21(23)26-20(19)18(11)17)27-28(24,25)14-7-5-4-6-8-14/h4-9,13,16,18-20H,10H2,1-3H3
InChIKeyJNNHWIKHVVSJOP-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.80
Rot. Bonds3

About (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate

(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate (PubChem CID 3404857) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate.

Molecular Properties

Compound Name(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate
PubChem CID3404857
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate
SMILESCC1=CC(=O)C2=C(C)CC(OS(=O)(=O)c3ccccc3)C3C(C)C(=O)OC3C12
InChIInChI=1S/C21H22O6S/c1-11-9-15(22)17-12(2)10-16(19-13(3)21(23)26-20(19)18(11)17)27-28(24,25)14-7-5-4-6-8-14/h4-9,13,16,18-20H,10H2,1-3H3
InChIKeyJNNHWIKHVVSJOP-UHFFFAOYSA-N
XLogP2.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate?
The IUPAC name of (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate (CID 3404857) is (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate.
What is the SMILES notation for (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate?
The canonical SMILES for (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate is CC1=CC(=O)C2=C(C)CC(OS(=O)(=O)c3ccccc3)C3C(C)C(=O)OC3C12.
What is the InChIKey of (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate?
The InChIKey is JNNHWIKHVVSJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6S/c1-11-9-15(22)17-12(2)10-16(19-13(3)21(23)26-20(19)18(11)17)27-28(24,25)14-7-5-4-6-8-14/h4-9,13,16,18-20H,10H2,1-3H3.
What are the key properties of (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate?
(3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate has a molecular weight of 402.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) benzenesulfonate is sourced from PubChem (CID 3404857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).