4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

C20H22O4 — CID 10663889

IUPAC4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
SMILESCOc1c(O)cc2cc1-c1cc(ccc1O)CCCCC(=O)CC2
InChIInChI=1S/C20H22O4/c1-24-20-17-11-14(12-19(20)23)6-8-15(21)5-3-2-4-13-7-9-18(22)16(17)10-13/h7,9-12,22-23H,2-6,8H2,1H3
InChIKeyRLJYGHZBWPTDSC-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.00
Rot. Bonds1

About 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one (PubChem CID 10663889) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one.

Molecular Properties

Compound Name4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
PubChem CID10663889
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
SMILESCOc1c(O)cc2cc1-c1cc(ccc1O)CCCCC(=O)CC2
InChIInChI=1S/C20H22O4/c1-24-20-17-11-14(12-19(20)23)6-8-15(21)5-3-2-4-13-7-9-18(22)16(17)10-13/h7,9-12,22-23H,2-6,8H2,1H3
InChIKeyRLJYGHZBWPTDSC-UHFFFAOYSA-N
XLogP4.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate
CID 146355388
(12S)-3,12,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162802441
4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10759713
17-hydroxy-5-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one
CID 162814781
4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 72945273
4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 10781274
15,16-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,17-triol
CID 45360038
(8S,12R)-3,20-dihydroxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaen-14-one
CID 10872291
17-amino-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one
CID 10687520
4-hydroxy-17-methoxy-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
CID 85261151
(17S)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one
CID 5316415

Frequently Asked Questions

What is the IUPAC name of 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one?
The IUPAC name of 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one (CID 10663889) is 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one.
What is the SMILES notation for 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one?
The canonical SMILES for 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one is COc1c(O)cc2cc1-c1cc(ccc1O)CCCCC(=O)CC2.
What is the InChIKey of 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one?
The InChIKey is RLJYGHZBWPTDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-24-20-17-11-14(12-19(20)23)6-8-15(21)5-3-2-4-13-7-9-18(22)16(17)10-13/h7,9-12,22-23H,2-6,8H2,1H3.
What are the key properties of 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one?
4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one has a molecular weight of 326.39 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-dihydroxy-3-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one is sourced from PubChem (CID 10663889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).