(8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene

C31H28O4 — CID 56647665

IUPAC(8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene
SMILESCOc1ccc2c(c1)/C=C\c1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2c(OC)c1
InChIInChI=1S/C31H28O4/c1-32-26-14-16-27-24(20-26)11-6-21-7-12-25(13-8-21)35-31-19-23(10-17-29(31)33-2)5-4-22-9-15-28(27)30(18-22)34-3/h6-20H,4-5H2,1-3H3/b11-6-
InChIKeyQSLVNEPESNPLNJ-WDZFZDKYSA-N
MW464.56 g/mol
LogP7.44
Rot. Bonds3

About (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene

(8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene (PubChem CID 56647665) has the molecular formula C31H28O4 and a molecular weight of 464.56 g/mol. Its IUPAC name is (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene.

Molecular Properties

Compound Name(8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene
PubChem CID56647665
Molecular FormulaC31H28O4
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC Name(8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene
SMILESCOc1ccc2c(c1)/C=C\c1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2c(OC)c1
InChIInChI=1S/C31H28O4/c1-32-26-14-16-27-24(20-26)11-6-21-7-12-25(13-8-21)35-31-19-23(10-17-29(31)33-2)5-4-22-9-15-28(27)30(18-22)34-3/h6-20H,4-5H2,1-3H3/b11-6-
InChIKeyQSLVNEPESNPLNJ-WDZFZDKYSA-N
XLogP7.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene?
The IUPAC name of (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene (CID 56647665) is (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene.
What is the SMILES notation for (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene?
The canonical SMILES for (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene is COc1ccc2c(c1)/C=C\c1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2c(OC)c1.
What is the InChIKey of (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene?
The InChIKey is QSLVNEPESNPLNJ-WDZFZDKYSA-N. The full InChI is InChI=1S/C31H28O4/c1-32-26-14-16-27-24(20-26)11-6-21-7-12-25(13-8-21)35-31-19-23(10-17-29(31)33-2)5-4-22-9-15-28(27)30(18-22)34-3/h6-20H,4-5H2,1-3H3/b11-6-.
What are the key properties of (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene?
(8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene has a molecular weight of 464.56 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-5,16,24-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22,25-tridecaene is sourced from PubChem (CID 56647665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).