5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

C33H30O6 — CID 71653531

IUPAC5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESC#CCOc1cc2c(cc1OC)Cc1cc(OC)c(OCC#C)cc1Cc1cc(OCC#C)c(OC)cc1C2
InChIInChI=1S/C33H30O6/c1-7-10-37-31-19-25-14-24-18-30(36-6)33(39-12-9-3)21-27(24)15-26-20-32(38-11-8-2)29(35-5)17-23(26)13-22(25)16-28(31)34-4/h1-3,16-21H,10-15H2,4-6H3
InChIKeyMVIVQZXSIKRZRT-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.83
Rot. Bonds9

About 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene

5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (PubChem CID 71653531) has the molecular formula C33H30O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.

Molecular Properties

Compound Name5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
PubChem CID71653531
Molecular FormulaC33H30O6
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
SMILESC#CCOc1cc2c(cc1OC)Cc1cc(OC)c(OCC#C)cc1Cc1cc(OCC#C)c(OC)cc1C2
InChIInChI=1S/C33H30O6/c1-7-10-37-31-19-25-14-24-18-30(36-6)33(39-12-9-3)21-27(24)15-26-20-32(38-11-8-2)29(35-5)17-23(26)13-22(25)16-28(31)34-4/h1-3,16-21H,10-15H2,4-6H3
InChIKeyMVIVQZXSIKRZRT-UHFFFAOYSA-N
XLogP4.83
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene with MolForge

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Related Compounds

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CID 177401720
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CID 52921450
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CID 87139152
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984
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5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
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Frequently Asked Questions

What is the IUPAC name of 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The IUPAC name of 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene (CID 71653531) is 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene.
What is the SMILES notation for 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The canonical SMILES for 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is C#CCOc1cc2c(cc1OC)Cc1cc(OC)c(OCC#C)cc1Cc1cc(OCC#C)c(OC)cc1C2.
What is the InChIKey of 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
The InChIKey is MVIVQZXSIKRZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O6/c1-7-10-37-31-19-25-14-24-18-30(36-6)33(39-12-9-3)21-27(24)15-26-20-32(38-11-8-2)29(35-5)17-23(26)13-22(25)16-28(31)34-4/h1-3,16-21H,10-15H2,4-6H3.
What are the key properties of 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene?
5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene has a molecular weight of 522.60 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene is sourced from PubChem (CID 71653531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).