6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

C20H18O6 — CID 629096

IUPAC6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol
SMILESCC(C)(O)c1cc2cc3c(cc2o1)OCC1(O)c2ccc(O)cc2OC31
InChIInChI=1S/C20H18O6/c1-19(2,22)17-6-10-5-12-15(8-14(10)25-17)24-9-20(23)13-4-3-11(21)7-16(13)26-18(12)20/h3-8,18,21-23H,9H2,1-2H3
InChIKeyFLURXOFTUKXKQN-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.08
Rot. Bonds1

About 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol (PubChem CID 629096) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol.

Molecular Properties

Compound Name6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol
PubChem CID629096
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol
SMILESCC(C)(O)c1cc2cc3c(cc2o1)OCC1(O)c2ccc(O)cc2OC31
InChIInChI=1S/C20H18O6/c1-19(2,22)17-6-10-5-12-15(8-14(10)25-17)24-9-20(23)13-4-3-11(21)7-16(13)26-18(12)20/h3-8,18,21-23H,9H2,1-2H3
InChIKeyFLURXOFTUKXKQN-UHFFFAOYSA-N
XLogP3.08
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol?
The IUPAC name of 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol (CID 629096) is 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol.
What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol?
The canonical SMILES for 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol is CC(C)(O)c1cc2cc3c(cc2o1)OCC1(O)c2ccc(O)cc2OC31.
What is the InChIKey of 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol?
The InChIKey is FLURXOFTUKXKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-19(2,22)17-6-10-5-12-15(8-14(10)25-17)24-9-20(23)13-4-3-11(21)7-16(13)26-18(12)20/h3-8,18,21-23H,9H2,1-2H3.
What are the key properties of 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol?
6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol has a molecular weight of 354.36 g/mol, XLogP of 3.08, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol is sourced from PubChem (CID 629096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).