(1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione

C20H22O4 — CID 11336352

IUPAC(1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione
SMILESCC(C)(O)c1ccc2c(c1)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C(=O)O1
InChIInChI=1S/C20H22O4/c1-18(2,23)11-6-7-13-12(10-11)14(21)15-16-19(13,3)8-5-9-20(16,4)17(22)24-15/h6-7,10,23H,5,8-9H2,1-4H3/t19-,20-/m1/s1
InChIKeyIQMDFQYVBMPOOW-WOJBJXKFSA-N
MW326.39 g/mol
LogP3.37
Rot. Bonds1

About (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione

(1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione (PubChem CID 11336352) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione.

Molecular Properties

Compound Name(1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione
PubChem CID11336352
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione
SMILESCC(C)(O)c1ccc2c(c1)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C(=O)O1
InChIInChI=1S/C20H22O4/c1-18(2,23)11-6-7-13-12(10-11)14(21)15-16-19(13,3)8-5-9-20(16,4)17(22)24-15/h6-7,10,23H,5,8-9H2,1-4H3/t19-,20-/m1/s1
InChIKeyIQMDFQYVBMPOOW-WOJBJXKFSA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione?
The IUPAC name of (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione (CID 11336352) is (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione.
What is the SMILES notation for (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione?
The canonical SMILES for (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione is CC(C)(O)c1ccc2c(c1)C(=O)C1=C3[C@@](C)(CCC[C@@]32C)C(=O)O1.
What is the InChIKey of (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione?
The InChIKey is IQMDFQYVBMPOOW-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22O4/c1-18(2,23)11-6-7-13-12(10-11)14(21)15-16-19(13,3)8-5-9-20(16,4)17(22)24-15/h6-7,10,23H,5,8-9H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione?
(1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione has a molecular weight of 326.39 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-5-(2-hydroxypropan-2-yl)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraene-8,11-dione is sourced from PubChem (CID 11336352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).