[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

C26H20O8 — CID 58991515

IUPAC[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
SMILESC=C(C)C(=O)Oc1ccc2c(c1)OC(=O)C1C2C2C(=O)Oc3cc(OC(=O)C(=C)C)ccc3C12
InChIInChI=1S/C26H20O8/c1-11(2)23(27)31-13-5-7-15-17(9-13)33-25(29)21-19(15)22-20(21)16-8-6-14(32-24(28)12(3)4)10-18(16)34-26(22)30/h5-10,19-22H,1,3H2,2,4H3
InChIKeyXPQNDPCFADQIDT-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.60
Rot. Bonds4

About [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

[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 (PubChem CID 58991515) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58991515
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name[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
SMILESC=C(C)C(=O)Oc1ccc2c(c1)OC(=O)C1C2C2C(=O)Oc3cc(OC(=O)C(=C)C)ccc3C12
InChIInChI=1S/C26H20O8/c1-11(2)23(27)31-13-5-7-15-17(9-13)33-25(29)21-19(15)22-20(21)16-8-6-14(32-24(28)12(3)4)10-18(16)34-26(22)30/h5-10,19-22H,1,3H2,2,4H3
InChIKeyXPQNDPCFADQIDT-UHFFFAOYSA-N
XLogP3.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

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
(2-oxo-1,4-benzoxathiin-7-yl) 2-methylprop-2-enoate
CID 69046277
[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[8-(2-methylprop-2-enoyloxy)-9H-xanthen-3-yl] 2-methylprop-2-enoate
CID 151190434
(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
CID 163852622
[3-(dimethylamino)phenyl] 2-methylprop-2-enoate
CID 18954612
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 22602097
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)Oc1ccc2c(c1)OC(=O)C1C2C2C(=O)Oc3cc(OC(=O)C(=C)C)ccc3C12.
What is the InChIKey of [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?
The InChIKey is XPQNDPCFADQIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O8/c1-11(2)23(27)31-13-5-7-15-17(9-13)33-25(29)21-19(15)22-20(21)16-8-6-14(32-24(28)12(3)4)10-18(16)34-26(22)30/h5-10,19-22H,1,3H2,2,4H3.
What are the key properties of [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?
[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 has a molecular weight of 460.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58991515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).