6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine

C26H27O4P — CID 132531107

IUPAC6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine
SMILESc1ccc2c(c1)op(-c1cc3ccc1OCCCCCCCCO3)oc1ccccc12
InChIInChI=1S/C26H27O4P/c1-2-4-10-18-28-25-16-15-20(27-17-9-3-1)19-26(25)31-29-23-13-7-5-11-21(23)22-12-6-8-14-24(22)30-31/h5-8,11-16,19H,1-4,9-10,17-18H2
InChIKeyCALIFFQSKHUHCX-UHFFFAOYSA-N
MW434.47 g/mol
LogP8.39
Rot. Bonds1

About 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine

6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 132531107) has the molecular formula C26H27O4P and a molecular weight of 434.47 g/mol. Its IUPAC name is 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID132531107
Molecular FormulaC26H27O4P
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine
SMILESc1ccc2c(c1)op(-c1cc3ccc1OCCCCCCCCO3)oc1ccccc12
InChIInChI=1S/C26H27O4P/c1-2-4-10-18-28-25-16-15-20(27-17-9-3-1)19-26(25)31-29-23-13-7-5-11-21(23)22-12-6-8-14-24(22)30-31/h5-8,11-16,19H,1-4,9-10,17-18H2
InChIKeyCALIFFQSKHUHCX-UHFFFAOYSA-N
XLogP8.39
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 13197605
6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
CID 71614401
13-[18-(12,14-dioxa-13-phosphapentacyclo[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)-4,17-diphenyl-8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-3-yl]-12,14-dioxa-13-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 20758580
4,15,19,32-tetraoxapentacyclo[16.14.2.02,17.05,14.07,12]tetratriaconta-1,5,7,9,11,13,17,33-octaene
CID 101377057
(20-benzoyl-3,9,18,24-tetraoxatetracyclo[24.2.2.14,8.119,23]dotriaconta-1(29),4(32),5,7,19,21,23(31),26(30),27-nonaen-7-yl)-phenylmethanone
CID 10963281
2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene
CID 122228392
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine
CID 23588671
6-methylbenzo[d][1,3,2]benzodioxaphosphepine
CID 20673842
2-iodonia-8,20-dioxatetracyclo[19.3.1.13,7.04,24]hexacosa-1(24),3,5,7(26),21(25),22-hexaene
CID 101233206
7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene
CID 132500780
13-[[19-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-4,18-diphenyl-8,14-dioxatricyclo[13.4.0.02,7]nonadeca-1(15),2(7),3,5,16,18-hexaen-3-yl]oxy]-12,14-dioxa-13-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 20606120

Frequently Asked Questions

What is the IUPAC name of 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine (CID 132531107) is 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine is c1ccc2c(c1)op(-c1cc3ccc1OCCCCCCCCO3)oc1ccccc12.
What is the InChIKey of 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is CALIFFQSKHUHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O4P/c1-2-4-10-18-28-25-16-15-20(27-17-9-3-1)19-26(25)31-29-23-13-7-5-11-21(23)22-12-6-8-14-24(22)30-31/h5-8,11-16,19H,1-4,9-10,17-18H2.
What are the key properties of 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine?
6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 434.47 g/mol, XLogP of 8.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,11-dioxabicyclo[10.2.2]hexadeca-1(14),12,15-trien-13-yl)benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 132531107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).