(1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione

C19H20O5 — CID 155538292

IUPAC(1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
SMILESCc1cc(=O)cc2c3c1C[C@]1(O)[C@H]4CC(C)[C@@](CC2)(C(=O)O4)[C@]31O
InChIInChI=1S/C19H20O5/c1-9-5-12(20)7-11-3-4-17-10(2)6-14(24-16(17)21)18(22)8-13(9)15(11)19(17,18)23/h5,7,10,14,22-23H,3-4,6,8H2,1-2H3/t10?,14-,17+,18+,19-/m1/s1
InChIKeyIMEBKOWDDVDWPR-OLAOCLMESA-N
MW328.36 g/mol
LogP0.73
Rot. Bonds

About (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione

(1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione (PubChem CID 155538292) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione.

Molecular Properties

Compound Name(1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
PubChem CID155538292
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
SMILESCc1cc(=O)cc2c3c1C[C@]1(O)[C@H]4CC(C)[C@@](CC2)(C(=O)O4)[C@]31O
InChIInChI=1S/C19H20O5/c1-9-5-12(20)7-11-3-4-17-10(2)6-14(24-16(17)21)18(22)8-13(9)15(11)19(17,18)23/h5,7,10,14,22-23H,3-4,6,8H2,1-2H3/t10?,14-,17+,18+,19-/m1/s1
InChIKeyIMEBKOWDDVDWPR-OLAOCLMESA-N
XLogP0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
The IUPAC name of (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione (CID 155538292) is (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione.
What is the SMILES notation for (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
The canonical SMILES for (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione is Cc1cc(=O)cc2c3c1C[C@]1(O)[C@H]4CC(C)[C@@](CC2)(C(=O)O4)[C@]31O.
What is the InChIKey of (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
The InChIKey is IMEBKOWDDVDWPR-OLAOCLMESA-N. The full InChI is InChI=1S/C19H20O5/c1-9-5-12(20)7-11-3-4-17-10(2)6-14(24-16(17)21)18(22)8-13(9)15(11)19(17,18)23/h5,7,10,14,22-23H,3-4,6,8H2,1-2H3/t10?,14-,17+,18+,19-/m1/s1.
What are the key properties of (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
(1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione has a molecular weight of 328.36 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,12S,13R)-11,12-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione is sourced from PubChem (CID 155538292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).