4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C21H14O — CID 160866129

IUPAC4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1oc3c([2H])c(C)c4c([2H])c([2H])c([2H])c([2H])c4c3c12
InChIInChI=1S/C21H14O/c1-13-12-19-21(17-9-5-4-7-15(13)17)20-16-8-3-2-6-14(16)10-11-18(20)22-19/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyUVNHSHZRWINMOX-LAOXAOQESA-N
MW293.41 g/mol
LogP6.20
Rot. Bonds

About 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 160866129) has the molecular formula C21H14O and a molecular weight of 293.41 g/mol. Its IUPAC name is 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID160866129
Molecular FormulaC21H14O
Molecular Weight293.41 g/mol
Exact Mass293.17
IUPAC Name4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1oc3c([2H])c(C)c4c([2H])c([2H])c([2H])c([2H])c4c3c12
InChIInChI=1S/C21H14O/c1-13-12-19-21(17-9-5-4-7-15(13)17)20-16-8-3-2-6-14(16)10-11-18(20)22-19/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyUVNHSHZRWINMOX-LAOXAOQESA-N
XLogP6.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

1,2,3,4,5,6,8,9,10-nonadeuterio-11-[1,3,4,5,6,8-hexadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164830902
1,2,3,4,5,6,8,9,10-nonadeuterio-11-[1,3,4,5,6,7-hexadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164830774
1,2,3,4,5,6,8,9,10-nonadeuterio-11-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 164830837
1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473590
1,2,3,4,5,6,8,9,11-nonadeuterio-10-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-2-yl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 153473402
1,2,3,4,5,6,8,9,11-nonadeuterio-10-[3,4,5,6,7,8-hexadeuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 164830785
1,2,3,4,5,6,9,10,11-nonadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164830825
1,3,4,6,7,8-hexadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-2-[3,4,5,6,7-pentadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 167406379
1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 164831118
1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9,10-octadeuteriophenanthren-4-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 167347146
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170688308
1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473779

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 160866129) is 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1oc3c([2H])c(C)c4c([2H])c([2H])c([2H])c([2H])c4c3c12.
What is the InChIKey of 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is UVNHSHZRWINMOX-LAOXAOQESA-N. The full InChI is InChI=1S/C21H14O/c1-13-12-19-21(17-9-5-4-7-15(13)17)20-16-8-3-2-6-14(16)10-11-18(20)22-19/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 293.41 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,9,10,14,17,18,19,20-undecadeuterio-15-methyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 160866129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).