13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide

C20H23O4P — CID 146294486

IUPAC13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide
SMILESO=P1(O)Oc2ccc3c(c2C2=C4CCCCC4=CCC2O1)CCCC3
InChIInChI=1S/C20H23O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h9-11,18H,1-8,12H2,(H,21,22)
InChIKeyQKAYJAYYRFXJJI-UHFFFAOYSA-N
MW358.37 g/mol
LogP5.10
Rot. Bonds

About 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide

13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide (PubChem CID 146294486) has the molecular formula C20H23O4P and a molecular weight of 358.37 g/mol. Its IUPAC name is 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide.

Molecular Properties

Compound Name13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide
PubChem CID146294486
Molecular FormulaC20H23O4P
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide
SMILESO=P1(O)Oc2ccc3c(c2C2=C4CCCCC4=CCC2O1)CCCC3
InChIInChI=1S/C20H23O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h9-11,18H,1-8,12H2,(H,21,22)
InChIKeyQKAYJAYYRFXJJI-UHFFFAOYSA-N
XLogP5.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.37
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide?
The IUPAC name of 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide (CID 146294486) is 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide.
What is the SMILES notation for 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide?
The canonical SMILES for 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide is O=P1(O)Oc2ccc3c(c2C2=C4CCCCC4=CCC2O1)CCCC3.
What is the InChIKey of 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide?
The InChIKey is QKAYJAYYRFXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h9-11,18H,1-8,12H2,(H,21,22).
What are the key properties of 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide?
13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide has a molecular weight of 358.37 g/mol, XLogP of 5.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3(8),9,17-pentaene 13-oxide is sourced from PubChem (CID 146294486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).