carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium

C23H20NO8Y- — CID 20778268

IUPACcarbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium
SMILESC=CC(=O)Oc1ccc2c(c1)OC(=O)C1C3c4ccc(ONCO)cc4OC(=O)C3C21.[CH3-].[Y]
InChIInChI=1S/C22H17NO8.CH3.Y/c1-2-16(25)28-10-3-5-12-14(7-10)29-21(26)19-17(12)20-18(19)13-6-4-11(31-23-9-24)8-15(13)30-22(20)27;;/h2-8,17-20,23-24H,1,9H2;1H3;/q;-1;
InChIKeyBIEVSOLFTMIQHU-UHFFFAOYSA-N
MW527.32 g/mol
LogP2.01
Rot. Bonds5

About carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium

carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium (PubChem CID 20778268) has the molecular formula C23H20NO8Y- and a molecular weight of 527.32 g/mol. Its IUPAC name is carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium.

Molecular Properties

Compound Namecarbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium
PubChem CID20778268
Molecular FormulaC23H20NO8Y-
Molecular Weight527.32 g/mol
Exact Mass527.03
IUPAC Namecarbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium
SMILESC=CC(=O)Oc1ccc2c(c1)OC(=O)C1C3c4ccc(ONCO)cc4OC(=O)C3C21.[CH3-].[Y]
InChIInChI=1S/C22H17NO8.CH3.Y/c1-2-16(25)28-10-3-5-12-14(7-10)29-21(26)19-17(12)20-18(19)13-6-4-11(31-23-9-24)8-15(13)30-22(20)27;;/h2-8,17-20,23-24H,1,9H2;1H3;/q;-1;
InChIKeyBIEVSOLFTMIQHU-UHFFFAOYSA-N
XLogP2.01
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium with MolForge

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Related Compounds

[16-(2-methylprop-2-enoyloxy)-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] 2-methylprop-2-enoate
CID 58991515
(2-oxo-3H-1-benzofuran-6-yl) prop-2-enoate
CID 147653737
(2-oxo-3H-1-benzofuran-5-yl) prop-2-enoate
CID 59090463
(3-hydroxy-4-phenylphenyl) prop-2-enoate
CID 175065018
[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate
CID 141100769
[4-[[3,5-bis[bis(4-prop-2-enoyloxyphenyl)bismuthanyl]phenyl]-(4-prop-2-enoyloxyphenyl)bismuthanyl]phenyl] prop-2-enoate
CID 172712848
(3-fluorophenyl) prop-2-enoate
CID 21098293
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-carbonochloridoyloxyphenyl) prop-2-enoate
CID 174628554
3-(3-hydroxyphenyl)phenol;[3-(3-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160578050
[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate
CID 122683290
[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
CID 91692780

Frequently Asked Questions

What is the IUPAC name of carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium?
The IUPAC name of carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium (CID 20778268) is carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium.
What is the SMILES notation for carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium?
The canonical SMILES for carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium is C=CC(=O)Oc1ccc2c(c1)OC(=O)C1C3c4ccc(ONCO)cc4OC(=O)C3C21.[CH3-].[Y].
What is the InChIKey of carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium?
The InChIKey is BIEVSOLFTMIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO8.CH3.Y/c1-2-16(25)28-10-3-5-12-14(7-10)29-21(26)19-17(12)20-18(19)13-6-4-11(31-23-9-24)8-15(13)30-22(20)27;;/h2-8,17-20,23-24H,1,9H2;1H3;/q;-1;.
What are the key properties of carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium?
carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium has a molecular weight of 527.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[16-(hydroxymethylamino)oxy-10,20-dioxo-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-3(8),4,6,13(18),14,16-hexaen-6-yl] prop-2-enoate;yttrium is sourced from PubChem (CID 20778268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).