[6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate

C54H56O10 — CID 25104791

IUPAC[6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)c2ccc(OC(=O)/C=C/c4ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c4)cc2C3=O)ccc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C54H56O10/c1-35(2)11-9-13-37(5)27-29-61-47-23-15-39(31-49(47)59-7)17-25-51(55)63-41-19-21-43-45(33-41)53(57)44-22-20-42(34-46(44)54(43)58)64-52(56)26-18-40-16-24-48(50(32-40)60-8)62-30-28-38(6)14-10-12-36(3)4/h11-12,15-28,31-34H,9-10,13-14,29-30H2,1-8H3/b25-17+,26-18+,37-27+,38-28+
InChIKeyISHWLXOELSKOOL-KHDDJHTMSA-N
MW865.03 g/mol
LogP11.86
Rot. Bonds20

About [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate

[6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 25104791) has the molecular formula C54H56O10 and a molecular weight of 865.03 g/mol. Its IUPAC name is [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID25104791
Molecular FormulaC54H56O10
Molecular Weight865.03 g/mol
Exact Mass864.39
IUPAC Name[6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)c2ccc(OC(=O)/C=C/c4ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c4)cc2C3=O)ccc1OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C54H56O10/c1-35(2)11-9-13-37(5)27-29-61-47-23-15-39(31-49(47)59-7)17-25-51(55)63-41-19-21-43-45(33-41)53(57)44-22-20-42(34-46(44)54(43)58)64-52(56)26-18-40-16-24-48(50(32-40)60-8)62-30-28-38(6)14-10-12-36(3)4/h11-12,15-28,31-34H,9-10,13-14,29-30H2,1-8H3/b25-17+,26-18+,37-27+,38-28+
InChIKeyISHWLXOELSKOOL-KHDDJHTMSA-N
XLogP11.86
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.03
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate (CID 25104791) is [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)c2ccc(OC(=O)/C=C/c4ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c4)cc2C3=O)ccc1OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is ISHWLXOELSKOOL-KHDDJHTMSA-N. The full InChI is InChI=1S/C54H56O10/c1-35(2)11-9-13-37(5)27-29-61-47-23-15-39(31-49(47)59-7)17-25-51(55)63-41-19-21-43-45(33-41)53(57)44-22-20-42(34-46(44)54(43)58)64-52(56)26-18-40-16-24-48(50(32-40)60-8)62-30-28-38(6)14-10-12-36(3)4/h11-12,15-28,31-34H,9-10,13-14,29-30H2,1-8H3/b25-17+,26-18+,37-27+,38-28+.
What are the key properties of [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate?
[6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 865.03 g/mol, XLogP of 11.86, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoyl]oxy-9,10-dioxoanthracen-2-yl] (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 25104791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).