4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one

C21H22O5 — CID 162904784

IUPAC4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one
SMILESCOC1=CC(=O)CCc2cc(O)c(OC)c(c2)-c2cc(ccc2O)CC1
InChIInChI=1S/C21H22O5/c1-25-16-7-4-13-5-8-19(23)17(9-13)18-10-14(3-6-15(22)12-16)11-20(24)21(18)26-2/h5,8-12,23-24H,3-4,6-7H2,1-2H3
InChIKeyZRXSYFITKRMPDZ-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.75
Rot. Bonds2

About 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one

4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one (PubChem CID 162904784) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one.

Molecular Properties

Compound Name4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one
PubChem CID162904784
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one
SMILESCOC1=CC(=O)CCc2cc(O)c(OC)c(c2)-c2cc(ccc2O)CC1
InChIInChI=1S/C21H22O5/c1-25-16-7-4-13-5-8-19(23)17(9-13)18-10-14(3-6-15(22)12-16)11-20(24)21(18)26-2/h5,8-12,23-24H,3-4,6-7H2,1-2H3
InChIKeyZRXSYFITKRMPDZ-UHFFFAOYSA-N
XLogP3.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10872291
(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate
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12-acetyl-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673572
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CID 5316415

Frequently Asked Questions

What is the IUPAC name of 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one?
The IUPAC name of 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one (CID 162904784) is 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one.
What is the SMILES notation for 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one?
The canonical SMILES for 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one is COC1=CC(=O)CCc2cc(O)c(OC)c(c2)-c2cc(ccc2O)CC1.
What is the InChIKey of 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one?
The InChIKey is ZRXSYFITKRMPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-25-16-7-4-13-5-8-19(23)17(9-13)18-10-14(3-6-15(22)12-16)11-20(24)21(18)26-2/h5,8-12,23-24H,3-4,6-7H2,1-2H3.
What are the key properties of 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one?
4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one has a molecular weight of 354.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-dihydroxy-3,11-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one is sourced from PubChem (CID 162904784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).