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

C30H28O3 — CID 24860507

IUPAC5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene
SMILESCOc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2cc1
InChIInChI=1S/C30H28O3/c1-31-27-16-17-28-24-11-5-21(6-12-24)3-4-23-10-18-29(32-2)30(19-23)33-26-14-8-22(9-15-26)7-13-25(28)20-27/h5-6,8-12,14-20H,3-4,7,13H2,1-2H3
InChIKeyHMOXHHMJBYTUJK-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.05
Rot. Bonds2

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

5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene (PubChem CID 24860507) has the molecular formula C30H28O3 and a molecular weight of 436.55 g/mol. Its IUPAC name is 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene.

Molecular Properties

Compound Name5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene
PubChem CID24860507
Molecular FormulaC30H28O3
Molecular Weight436.55 g/mol
Exact Mass436.20
IUPAC Name5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene
SMILESCOc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2cc1
InChIInChI=1S/C30H28O3/c1-31-27-16-17-28-24-11-5-21(6-12-24)3-4-23-10-18-29(32-2)30(19-23)33-26-14-8-22(9-15-26)7-13-25(28)20-27/h5-6,8-12,14-20H,3-4,7,13H2,1-2H3
InChIKeyHMOXHHMJBYTUJK-UHFFFAOYSA-N
XLogP7.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene?
The IUPAC name of 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene (CID 24860507) is 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene.
What is the SMILES notation for 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene?
The canonical SMILES for 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene is COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1OC)CCc1ccc-2cc1.
What is the InChIKey of 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene?
The InChIKey is HMOXHHMJBYTUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O3/c1-31-27-16-17-28-24-11-5-21(6-12-24)3-4-23-10-18-29(32-2)30(19-23)33-26-14-8-22(9-15-26)7-13-25(28)20-27/h5-6,8-12,14-20H,3-4,7,13H2,1-2H3.
What are the key properties of 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene?
5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene has a molecular weight of 436.55 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-dimethoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene is sourced from PubChem (CID 24860507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).