6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene

C34H32O4 — CID 72771110

IUPAC6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene
SMILESCOC12C=CC(OC)(C=C1)c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc2cc1
InChIInChI=1S/C34H32O4/c1-35-31-17-21-33(37-3,22-18-31)29-13-15-30(16-14-29)34(38-4)23-19-32(36-2,20-24-34)28-11-7-26(8-12-28)25-5-9-27(31)10-6-25/h5-24H,1-4H3
InChIKeyWCHOTKHXTUPFPQ-UHFFFAOYSA-N
MW504.63 g/mol
LogP6.69
Rot. Bonds4

About 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene

6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene (PubChem CID 72771110) has the molecular formula C34H32O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene.

Molecular Properties

Compound Name6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene
PubChem CID72771110
Molecular FormulaC34H32O4
Molecular Weight504.63 g/mol
Exact Mass504.23
IUPAC Name6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene
SMILESCOC12C=CC(OC)(C=C1)c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc2cc1
InChIInChI=1S/C34H32O4/c1-35-31-17-21-33(37-3,22-18-31)29-13-15-30(16-14-29)34(38-4)23-19-32(36-2,20-24-34)28-11-7-26(8-12-28)25-5-9-27(31)10-6-25/h5-24H,1-4H3
InChIKeyWCHOTKHXTUPFPQ-UHFFFAOYSA-N
XLogP6.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene?
The IUPAC name of 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene (CID 72771110) is 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene.
What is the SMILES notation for 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene?
The canonical SMILES for 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene is COC12C=CC(OC)(C=C1)c1ccc(cc1)C1(OC)C=CC(OC)(C=C1)c1ccc(cc1)-c1ccc2cc1.
What is the InChIKey of 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene?
The InChIKey is WCHOTKHXTUPFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O4/c1-35-31-17-21-33(37-3,22-18-31)29-13-15-30(16-14-29)34(38-4)23-19-32(36-2,20-24-34)28-11-7-26(8-12-28)25-5-9-27(31)10-6-25/h5-24H,1-4H3.
What are the key properties of 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene?
6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene has a molecular weight of 504.63 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,14,17-tetramethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),7,10(26),11,13(25),15,18,21,23,27-tridecaene is sourced from PubChem (CID 72771110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).