(8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene

C31H27BrO4 — CID 56647603

IUPAC(8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene
SMILESCOc1ccc2c(c1)/C=C\c1ccc(cc1)Oc1cc(ccc1OC)CCc1cc(OC)c-2cc1Br
InChIInChI=1S/C31H27BrO4/c1-33-25-13-14-26-22(17-25)9-4-20-6-11-24(12-7-20)36-31-16-21(8-15-29(31)34-2)5-10-23-18-30(35-3)27(26)19-28(23)32/h4,6-9,11-19H,5,10H2,1-3H3/b9-4-
InChIKeyYVQICFBJODNSGH-WTKPLQERSA-N
MW543.46 g/mol
LogP8.20
Rot. Bonds3

About (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene

(8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene (PubChem CID 56647603) has the molecular formula C31H27BrO4 and a molecular weight of 543.46 g/mol. Its IUPAC name is (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene.

Molecular Properties

Compound Name(8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene
PubChem CID56647603
Molecular FormulaC31H27BrO4
Molecular Weight543.46 g/mol
Exact Mass542.11
IUPAC Name(8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene
SMILESCOc1ccc2c(c1)/C=C\c1ccc(cc1)Oc1cc(ccc1OC)CCc1cc(OC)c-2cc1Br
InChIInChI=1S/C31H27BrO4/c1-33-25-13-14-26-22(17-25)9-4-20-6-11-24(12-7-20)36-31-16-21(8-15-29(31)34-2)5-10-23-18-30(35-3)27(26)19-28(23)32/h4,6-9,11-19H,5,10H2,1-3H3/b9-4-
InChIKeyYVQICFBJODNSGH-WTKPLQERSA-N
XLogP8.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene?
The IUPAC name of (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene (CID 56647603) is (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene.
What is the SMILES notation for (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene?
The canonical SMILES for (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene is COc1ccc2c(c1)/C=C\c1ccc(cc1)Oc1cc(ccc1OC)CCc1cc(OC)c-2cc1Br.
What is the InChIKey of (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene?
The InChIKey is YVQICFBJODNSGH-WTKPLQERSA-N. The full InChI is InChI=1S/C31H27BrO4/c1-33-25-13-14-26-22(17-25)9-4-20-6-11-24(12-7-20)36-31-16-21(8-15-29(31)34-2)5-10-23-18-30(35-3)27(26)19-28(23)32/h4,6-9,11-19H,5,10H2,1-3H3/b9-4-.
What are the key properties of (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene?
(8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene has a molecular weight of 543.46 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-23-bromo-5,16,25-trimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(25),2(7),3,5,8,10(29),11,13(28),15,17,19(27),22(26),23-tridecaene is sourced from PubChem (CID 56647603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).