15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide

C20H10O4S — CID 137331721

IUPAC15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide
SMILESO=S1(=O)Oc2cc3ccc4cc5ccccc5c5ccc(c2O1)c3c45
InChIInChI=1S/C20H10O4S/c21-25(22)23-17-10-13-6-5-12-9-11-3-1-2-4-14(11)15-7-8-16(20(17)24-25)19(13)18(12)15/h1-10H
InChIKeyZZVUWOSZSMIBSQ-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.75
Rot. Bonds

About 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide

15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide (PubChem CID 137331721) has the molecular formula C20H10O4S and a molecular weight of 346.36 g/mol. Its IUPAC name is 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide.

Molecular Properties

Compound Name15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide
PubChem CID137331721
Molecular FormulaC20H10O4S
Molecular Weight346.36 g/mol
Exact Mass346.03
IUPAC Name15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide
SMILESO=S1(=O)Oc2cc3ccc4cc5ccccc5c5ccc(c2O1)c3c45
InChIInChI=1S/C20H10O4S/c21-25(22)23-17-10-13-6-5-12-9-11-3-1-2-4-14(11)15-7-8-16(20(17)24-25)19(13)18(12)15/h1-10H
InChIKeyZZVUWOSZSMIBSQ-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide?
The IUPAC name of 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide (CID 137331721) is 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide.
What is the SMILES notation for 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide?
The canonical SMILES for 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide is O=S1(=O)Oc2cc3ccc4cc5ccccc5c5ccc(c2O1)c3c45.
What is the InChIKey of 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide?
The InChIKey is ZZVUWOSZSMIBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O4S/c21-25(22)23-17-10-13-6-5-12-9-11-3-1-2-4-14(11)15-7-8-16(20(17)24-25)19(13)18(12)15/h1-10H.
What are the key properties of 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide?
15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide has a molecular weight of 346.36 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,17-dioxa-16λ6-thiahexacyclo[10.9.2.02,7.09,22.014,18.019,23]tricosa-1(22),2,4,6,8,10,12,14(18),19(23),20-decaene 16,16-dioxide is sourced from PubChem (CID 137331721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).