(8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene

C31H28O4 — CID 50924344

IUPAC(8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene
SMILESCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OC)c1-c1c(cccc1OC)/C=C\2
InChIInChI=1S/C31H28O4/c1-32-26-19-14-22-11-16-24-7-5-9-28(34-3)31(24)30-23(6-4-8-27(30)33-2)15-10-21-12-17-25(18-13-21)35-29(26)20-22/h4-9,11-14,16-20H,10,15H2,1-3H3/b16-11-
InChIKeyKFMQKUGMHQQLEN-WJDWOHSUSA-N
MW464.56 g/mol
LogP7.44
Rot. Bonds3

About (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene

(8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene (PubChem CID 50924344) has the molecular formula C31H28O4 and a molecular weight of 464.56 g/mol. Its IUPAC name is (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene.

Molecular Properties

Compound Name(8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene
PubChem CID50924344
Molecular FormulaC31H28O4
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC Name(8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene
SMILESCOc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OC)c1-c1c(cccc1OC)/C=C\2
InChIInChI=1S/C31H28O4/c1-32-26-19-14-22-11-16-24-7-5-9-28(34-3)31(24)30-23(6-4-8-27(30)33-2)15-10-21-12-17-25(18-13-21)35-29(26)20-22/h4-9,11-14,16-20H,10,15H2,1-3H3/b16-11-
InChIKeyKFMQKUGMHQQLEN-WJDWOHSUSA-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)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene with MolForge

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Related Compounds

4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10781274
4,5,17-trimethoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3,5,7(30),10(29),11,13,16(21),17,19,24,27-dodecaen-6-ol
CID 15894571
(11E)-12-hydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),11,15,18-heptaen-10-one
CID 71658529
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene
CID 24860516
(3S,6S)-11-methoxy-13-oxa-4,20-diazatetracyclo[12.2.2.23,6.18,12]henicosa-1(16),8(19),9,11,14,17-hexaene-5,21-dione
CID 10882303
4,5-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,12-dione
CID 10948208
(2Z)-7,16-dimethoxytricyclo[13.3.1.14,8]icosa-1(19),2,4(20),5,7,15,17-heptaene
CID 101443306
4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
CID 10694042
4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 72945273
5-methoxy-6-(6-methoxy-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
CID 11488347
5,12-dimethoxytricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 15073818
(9R,27R)-4,15,21-trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol
CID 162985076

Frequently Asked Questions

What is the IUPAC name of (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene?
The IUPAC name of (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene (CID 50924344) is (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene.
What is the SMILES notation for (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene?
The canonical SMILES for (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene is COc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OC)c1-c1c(cccc1OC)/C=C\2.
What is the InChIKey of (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene?
The InChIKey is KFMQKUGMHQQLEN-WJDWOHSUSA-N. The full InChI is InChI=1S/C31H28O4/c1-32-26-19-14-22-11-16-24-7-5-9-28(34-3)31(24)30-23(6-4-8-27(30)33-2)15-10-21-12-17-25(18-13-21)35-29(26)20-22/h4-9,11-14,16-20H,10,15H2,1-3H3/b16-11-.
What are the key properties of (8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene?
(8E)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-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)-4,14,17-trimethoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),8,10(15),11,13,16(21),17,19,24,27-tridecaene is sourced from PubChem (CID 50924344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).