3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol

C18H20O4 — CID 141037888

IUPAC3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol
SMILESCOc1c(O)c(OC)c(OC)c2c1CCCc1ccccc1-2
InChIInChI=1S/C18H20O4/c1-20-16-13-10-6-8-11-7-4-5-9-12(11)14(13)17(21-2)18(22-3)15(16)19/h4-5,7,9,19H,6,8,10H2,1-3H3
InChIKeyQQZDNIKHZSFHJL-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.57
Rot. Bonds3

About 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol

3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol (PubChem CID 141037888) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol.

Molecular Properties

Compound Name3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol
PubChem CID141037888
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol
SMILESCOc1c(O)c(OC)c(OC)c2c1CCCc1ccccc1-2
InChIInChI=1S/C18H20O4/c1-20-16-13-10-6-8-11-7-4-5-9-12(11)14(13)17(21-2)18(22-3)15(16)19/h4-5,7,9,19H,6,8,10H2,1-3H3
InChIKeyQQZDNIKHZSFHJL-UHFFFAOYSA-N
XLogP3.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol?
The IUPAC name of 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol (CID 141037888) is 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol.
What is the SMILES notation for 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol?
The canonical SMILES for 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol is COc1c(O)c(OC)c(OC)c2c1CCCc1ccccc1-2.
What is the InChIKey of 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol?
The InChIKey is QQZDNIKHZSFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-20-16-13-10-6-8-11-7-4-5-9-12(11)14(13)17(21-2)18(22-3)15(16)19/h4-5,7,9,19H,6,8,10H2,1-3H3.
What are the key properties of 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol?
3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol has a molecular weight of 300.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-ol is sourced from PubChem (CID 141037888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).