(1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione

C19H22O5 — CID 155535652

IUPAC(1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione
SMILESCC1C[C@H]2OC(=O)[C@]13CC[C@@H]1CC(=O)C[C@H](C)C4=C1[C@]3(O)[C@@H]2C4=O
InChIInChI=1S/C19H22O5/c1-8-5-11(20)7-10-3-4-18-9(2)6-12(24-17(18)22)15-16(21)13(8)14(10)19(15,18)23/h8-10,12,15,23H,3-7H2,1-2H3/t8-,9?,10+,12+,15-,18-,19-/m0/s1
InChIKeyJPFIHVCLKMGIPY-NNKNDIHESA-N
MW330.38 g/mol
LogP1.57
Rot. Bonds

About (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione

(1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione (PubChem CID 155535652) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione.

Molecular Properties

Compound Name(1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione
PubChem CID155535652
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione
SMILESCC1C[C@H]2OC(=O)[C@]13CC[C@@H]1CC(=O)C[C@H](C)C4=C1[C@]3(O)[C@@H]2C4=O
InChIInChI=1S/C19H22O5/c1-8-5-11(20)7-10-3-4-18-9(2)6-12(24-17(18)22)15-16(21)13(8)14(10)19(15,18)23/h8-10,12,15,23H,3-7H2,1-2H3/t8-,9?,10+,12+,15-,18-,19-/m0/s1
InChIKeyJPFIHVCLKMGIPY-NNKNDIHESA-N
XLogP1.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione?
The IUPAC name of (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione (CID 155535652) is (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione.
What is the SMILES notation for (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione?
The canonical SMILES for (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione is CC1C[C@H]2OC(=O)[C@]13CC[C@@H]1CC(=O)C[C@H](C)C4=C1[C@]3(O)[C@@H]2C4=O.
What is the InChIKey of (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione?
The InChIKey is JPFIHVCLKMGIPY-NNKNDIHESA-N. The full InChI is InChI=1S/C19H22O5/c1-8-5-11(20)7-10-3-4-18-9(2)6-12(24-17(18)22)15-16(21)13(8)14(10)19(15,18)23/h8-10,12,15,23H,3-7H2,1-2H3/t8-,9?,10+,12+,15-,18-,19-/m0/s1.
What are the key properties of (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione?
(1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione has a molecular weight of 330.38 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8S,11R,12R,13R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-9-ene-6,15,18-trione is sourced from PubChem (CID 155535652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).