8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide

C18H9O2PS2 — CID 134955616

IUPAC8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide
SMILESO=P12c3c4cccc3Sc3cccc(c31)Sc1cccc(c12)O4
InChIInChI=1S/C18H9O2PS2/c19-21-16-10-4-1-6-12(16)22-14-8-3-9-15(18(14)21)23-13-7-2-5-11(20-10)17(13)21/h1-9H
InChIKeyLUNXSPCRTOAPQL-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.36
Rot. Bonds

About 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide

8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide (PubChem CID 134955616) has the molecular formula C18H9O2PS2 and a molecular weight of 352.38 g/mol. Its IUPAC name is 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide.

Molecular Properties

Compound Name8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide
PubChem CID134955616
Molecular FormulaC18H9O2PS2
Molecular Weight352.38 g/mol
Exact Mass351.98
IUPAC Name8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide
SMILESO=P12c3c4cccc3Sc3cccc(c31)Sc1cccc(c12)O4
InChIInChI=1S/C18H9O2PS2/c19-21-16-10-4-1-6-12(16)22-14-8-3-9-15(18(14)21)23-13-7-2-5-11(20-10)17(13)21/h1-9H
InChIKeyLUNXSPCRTOAPQL-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide?
The IUPAC name of 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide (CID 134955616) is 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide.
What is the SMILES notation for 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide?
The canonical SMILES for 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide is O=P12c3c4cccc3Sc3cccc(c31)Sc1cccc(c12)O4.
What is the InChIKey of 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide?
The InChIKey is LUNXSPCRTOAPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9O2PS2/c19-21-16-10-4-1-6-12(16)22-14-8-3-9-15(18(14)21)23-13-7-2-5-11(20-10)17(13)21/h1-9H.
What are the key properties of 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide?
8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide has a molecular weight of 352.38 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-14,22-dithia-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15,17,19-nonaene 1-oxide is sourced from PubChem (CID 134955616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).