(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate

C22H28O6S — CID 155562375

IUPAC(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(C)(=O)=O)CCCC2
InChIInChI=1S/C22H28O6S/c1-25-19-12-9-16-6-4-5-7-18(28-29(3,23)24)11-8-17-10-13-20(26-2)22(15-17)27-21(19)14-16/h9-10,12-15,18H,4-8,11H2,1-3H3
InChIKeyQDLWDJVXFDIWEJ-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.50
Rot. Bonds4

About (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate

(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate (PubChem CID 155562375) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate.

Molecular Properties

Compound Name(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate
PubChem CID155562375
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Name(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate
SMILESCOc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(C)(=O)=O)CCCC2
InChIInChI=1S/C22H28O6S/c1-25-19-12-9-16-6-4-5-7-18(28-29(3,23)24)11-8-17-10-13-20(26-2)22(15-17)27-21(19)14-16/h9-10,12-15,18H,4-8,11H2,1-3H3
InChIKeyQDLWDJVXFDIWEJ-UHFFFAOYSA-N
XLogP4.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.50
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 (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate?
The IUPAC name of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate (CID 155562375) is (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate.
What is the SMILES notation for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate?
The canonical SMILES for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate is COc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(C)(=O)=O)CCCC2.
What is the InChIKey of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate?
The InChIKey is QDLWDJVXFDIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S/c1-25-19-12-9-16-6-4-5-7-18(28-29(3,23)24)11-8-17-10-13-20(26-2)22(15-17)27-21(19)14-16/h9-10,12-15,18H,4-8,11H2,1-3H3.
What are the key properties of (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate?
(4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate has a molecular weight of 420.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,18-dimethoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-yl) methanesulfonate is sourced from PubChem (CID 155562375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).