6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine

C46H35O4P — CID 54763352

IUPAC6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1ccc(-c2cc3c(c4c2[C@H](C)OCc2cccc(Op5oc6ccccc6c6ccccc6o5)c2-4)-c2c(ccc4ccccc24)CC3)cc1
InChIInChI=1S/C46H35O4P/c1-28-18-20-31(21-19-28)38-26-33-25-24-32-23-22-30-10-3-4-12-35(30)43(32)45(33)46-42(38)29(2)47-27-34-11-9-17-41(44(34)46)50-51-48-39-15-7-5-13-36(39)37-14-6-8-16-40(37)49-51/h3-23,26,29H,24-25,27H2,1-2H3/t29-/m0/s1
InChIKeyIVIQXDCONIOFOR-LJAQVGFWSA-N
MW682.76 g/mol
LogP13.28
Rot. Bonds3

About 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine

6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 54763352) has the molecular formula C46H35O4P and a molecular weight of 682.76 g/mol. Its IUPAC name is 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID54763352
Molecular FormulaC46H35O4P
Molecular Weight682.76 g/mol
Exact Mass682.23
IUPAC Name6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1ccc(-c2cc3c(c4c2[C@H](C)OCc2cccc(Op5oc6ccccc6c6ccccc6o5)c2-4)-c2c(ccc4ccccc24)CC3)cc1
InChIInChI=1S/C46H35O4P/c1-28-18-20-31(21-19-28)38-26-33-25-24-32-23-22-30-10-3-4-12-35(30)43(32)45(33)46-42(38)29(2)47-27-34-11-9-17-41(44(34)46)50-51-48-39-15-7-5-13-36(39)37-14-6-8-16-40(37)49-51/h3-23,26,29H,24-25,27H2,1-2H3/t29-/m0/s1
InChIKeyIVIQXDCONIOFOR-LJAQVGFWSA-N
XLogP13.28
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Related Compounds

20,30-bis(4-methylphenyl)-23,27-dioxaundecacyclo[24.20.0.03,24.04,21.05,18.06,15.07,12.029,46.032,45.035,44.038,43]hexatetraconta-1(26),2,4,6(15),7,9,11,13,18,20,24,29,31,35(44),36,38,40,42,45-nonadecaene
CID 177438863
6-naphthalen-1-yloxybenzo[d][1,3,2]benzodioxaphosphepine
CID 14637273
[1-[2-(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)naphthalen-1-yl]naphthalen-2-yl]oxy-(4-methylphenyl)phosphane
CID 58854971
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
6-(2-tert-butyl-4-methylphenoxy)benzo[d][1,3,2]benzodioxaphosphepine
CID 14637270
ethane;3-(4-methylphenyl)phenanthrene
CID 142353065
9-[8-(4-methylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837262
3-(10-naphthalen-1-ylanthracen-9-yl)-5,6-dihydrobenzo[c]phenanthrene
CID 144726296
9-(4-methylphenyl)-10-[8-(4-phenylphenyl)naphthalen-2-yl]anthracene
CID 144837228
1,8-bis(benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy)anthracene-9,10-dione;1,8-bis(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)anthracene-9,10-dione;[8-bis[2-(1,3-dioxolan-2-yl)phenoxy]phosphanyloxy-9,10-dioxoanthracen-1-yl] bis[2-(1,3-dioxolan-2-yl)phenyl] phosphite;[5-bis(2-methylphenoxy)phosphanyloxy-9H-xanthen-4-yl] bis(2-methylphenyl) phosphite;[8-bis(2-propan-2-ylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-methylphenyl) (2-propan-2-ylphenyl) phosphite
CID 160693252
16,20-dimethoxyoctacyclo[16.16.0.02,15.03,12.04,9.021,34.024,33.027,32]tetratriaconta-1(34),2(15),3(12),4,6,8,10,16,18,20,24(33),25,27,29,31-pentadecaene
CID 71601456

Frequently Asked Questions

What is the IUPAC name of 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 54763352) is 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine is Cc1ccc(-c2cc3c(c4c2[C@H](C)OCc2cccc(Op5oc6ccccc6c6ccccc6o5)c2-4)-c2c(ccc4ccccc24)CC3)cc1.
What is the InChIKey of 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is IVIQXDCONIOFOR-LJAQVGFWSA-N. The full InChI is InChI=1S/C46H35O4P/c1-28-18-20-31(21-19-28)38-26-33-25-24-32-23-22-30-10-3-4-12-35(30)43(32)45(33)46-42(38)29(2)47-27-34-11-9-17-41(44(34)46)50-51-48-39-15-7-5-13-36(39)37-14-6-8-16-40(37)49-51/h3-23,26,29H,24-25,27H2,1-2H3/t29-/m0/s1.
What are the key properties of 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine?
6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 682.76 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(11S)-11-methyl-13-(4-methylphenyl)-10-oxahexacyclo[13.12.0.02,12.03,8.018,27.021,26]heptacosa-1,3(8),4,6,12,14,18(27),19,21,23,25-undecaen-4-yl]oxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 54763352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).