17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol

C20H20O5 — CID 75227278

IUPAC17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
SMILESCC1(C)Oc2ccc3c(c2CC1O)OC1c2ccc(O)cc2OCC31
InChIInChI=1S/C20H20O5/c1-20(2)17(22)8-13-15(25-20)6-5-11-14-9-23-16-7-10(21)3-4-12(16)19(14)24-18(11)13/h3-7,14,17,19,21-22H,8-9H2,1-2H3
InChIKeyZCLUCQDBFSBCJB-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.08
Rot. Bonds

About 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol

17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol (PubChem CID 75227278) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol.

Molecular Properties

Compound Name17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
PubChem CID75227278
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
SMILESCC1(C)Oc2ccc3c(c2CC1O)OC1c2ccc(O)cc2OCC31
InChIInChI=1S/C20H20O5/c1-20(2)17(22)8-13-15(25-20)6-5-11-14-9-23-16-7-10(21)3-4-12(16)19(14)24-18(11)13/h3-7,14,17,19,21-22H,8-9H2,1-2H3
InChIKeyZCLUCQDBFSBCJB-UHFFFAOYSA-N
XLogP3.08
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol with MolForge

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Related Compounds

7-(2-hydroxypropan-2-yl)-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaen-16-ol
CID 162954457
6-[(3S,4R)-4,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethyl-3,4-dihydrochromene-3,5-diol
CID 46830466
10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 5117820
8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 56663805
(6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 171353865
(6aR,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 53298585
CID 163865661
CID 163865661
(6aR,11aS)-10-[(2S)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 162986399
(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 11462431
(6aR,8S,9R,11aR)-8,9-dimethoxy-6a,8,9,11a-tetrahydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162901698
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049
(1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol
CID 38354090

Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol?
The IUPAC name of 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol (CID 75227278) is 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol.
What is the SMILES notation for 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol?
The canonical SMILES for 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol is CC1(C)Oc2ccc3c(c2CC1O)OC1c2ccc(O)cc2OCC31.
What is the InChIKey of 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol?
The InChIKey is ZCLUCQDBFSBCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-20(2)17(22)8-13-15(25-20)6-5-11-14-9-23-16-7-10(21)3-4-12(16)19(14)24-18(11)13/h3-7,14,17,19,21-22H,8-9H2,1-2H3.
What are the key properties of 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol?
17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol has a molecular weight of 340.38 g/mol, XLogP of 3.08, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol is sourced from PubChem (CID 75227278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).