1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol

C23H19O4PSe — CID 102333568

IUPAC1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol
SMILESCC(O)CO[P+]1([Se-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C23H19O4PSe/c1-15(24)14-25-28(29)26-20-12-10-16-6-2-4-8-18(16)22(20)23-19-9-5-3-7-17(19)11-13-21(23)27-28/h2-13,15,24H,14H2,1H3
InChIKeyZHZNGSDBJQPGCA-UHFFFAOYSA-N
MW469.34 g/mol
LogP5.67
Rot. Bonds3

About 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol

1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol (PubChem CID 102333568) has the molecular formula C23H19O4PSe and a molecular weight of 469.34 g/mol. Its IUPAC name is 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol
PubChem CID102333568
Molecular FormulaC23H19O4PSe
Molecular Weight469.34 g/mol
Exact Mass470.02
IUPAC Name1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol
SMILESCC(O)CO[P+]1([Se-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C23H19O4PSe/c1-15(24)14-25-28(29)26-20-12-10-16-6-2-4-8-18(16)22(20)23-19-9-5-3-7-17(19)11-13-21(23)27-28/h2-13,15,24H,14H2,1H3
InChIKeyZHZNGSDBJQPGCA-UHFFFAOYSA-N
XLogP5.67
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol with MolForge

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Related Compounds

14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
13-methyl-12,14-dioxa-13-gallapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134906119
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);hexakis(propan-2-ol);titanium
CID 134903058
bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);bis(propan-2-ol);titanium;hydrate
CID 11764266
13-[(1R,2S)-2-propan-2-ylcyclohexyl]oxy-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 101459052
1-[1-(aminomethyl)naphthalen-2-yl]oxypropan-2-ol
CID 60888861
hydron;13,13'-spirobi[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 134904349
1-naphthalen-2-yloxypropan-2-ol
CID 2793897
3-[(S)-(4-methoxyphenyl)-(13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)methyl]but-3-en-2-one
CID 102589798
13-methyl-13-selanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 122363158
12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl dihydrogen phosphite
CID 67424043
2-(2-hydroxypropoxy)naphthalene-1-carbaldehyde
CID 60884344

Frequently Asked Questions

What is the IUPAC name of 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol?
The IUPAC name of 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol (CID 102333568) is 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol.
What is the SMILES notation for 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol?
The canonical SMILES for 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol is CC(O)CO[P+]1([Se-])Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol?
The InChIKey is ZHZNGSDBJQPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19O4PSe/c1-15(24)14-25-28(29)26-20-12-10-16-6-2-4-8-18(16)22(20)23-19-9-5-3-7-17(19)11-13-21(23)27-28/h2-13,15,24H,14H2,1H3.
What are the key properties of 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol?
1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol has a molecular weight of 469.34 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13-selenido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]propan-2-ol is sourced from PubChem (CID 102333568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).