(1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione

C28H30O6 — CID 71695613

IUPAC(1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione
SMILESO=C1CCC(=O)OCCCOc2ccc3c(c2)/C(=C2/CCc4ccc(cc42)OCCCO1)CC3
InChIInChI=1S/C28H30O6/c29-27-11-12-28(30)34-16-2-14-32-22-8-4-20-6-10-24(26(20)18-22)23-9-5-19-3-7-21(17-25(19)23)31-13-1-15-33-27/h3-4,7-8,17-18H,1-2,5-6,9-16H2/b24-23-
InChIKeyYFOAHKNLDFIZHV-VHXPQNKSSA-N
MW462.54 g/mol
LogP4.91
Rot. Bonds

About (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione

(1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione (PubChem CID 71695613) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione.

Molecular Properties

Compound Name(1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione
PubChem CID71695613
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name(1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione
SMILESO=C1CCC(=O)OCCCOc2ccc3c(c2)/C(=C2/CCc4ccc(cc42)OCCCO1)CC3
InChIInChI=1S/C28H30O6/c29-27-11-12-28(30)34-16-2-14-32-22-8-4-20-6-10-24(26(20)18-22)23-9-5-19-3-7-21(17-25(19)23)31-13-1-15-33-27/h3-4,7-8,17-18H,1-2,5-6,9-16H2/b24-23-
InChIKeyYFOAHKNLDFIZHV-VHXPQNKSSA-N
XLogP4.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione?
The IUPAC name of (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione (CID 71695613) is (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione.
What is the SMILES notation for (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione?
The canonical SMILES for (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione is O=C1CCC(=O)OCCCOc2ccc3c(c2)/C(=C2/CCc4ccc(cc42)OCCCO1)CC3.
What is the InChIKey of (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione?
The InChIKey is YFOAHKNLDFIZHV-VHXPQNKSSA-N. The full InChI is InChI=1S/C28H30O6/c29-27-11-12-28(30)34-16-2-14-32-22-8-4-20-6-10-24(26(20)18-22)23-9-5-19-3-7-21(17-25(19)23)31-13-1-15-33-27/h3-4,7-8,17-18H,1-2,5-6,9-16H2/b24-23-.
What are the key properties of (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione?
(1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione has a molecular weight of 462.54 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-9,13,18,22-tetraoxapentacyclo[21.5.2.25,8.02,6.026,29]dotriaconta-1,5,7,23(30),24,26(29),31-heptaene-14,17-dione is sourced from PubChem (CID 71695613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).