(1R,11S,12R,13R,18R)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione

C19H20O4 — CID 155530438

IUPAC(1R,11S,12R,13R,18R)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
SMILESCc1cc(=O)cc2c3c1[C@H](O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1CC3C
InChIInChI=1S/C19H20O4/c1-8-5-11(20)7-10-3-4-19-9(2)6-12(23-18(19)22)15-16(19)14(10)13(8)17(15)21/h5,7,9,12,15-17,21H,3-4,6H2,1-2H3/t9?,12-,15-,16-,17+,19-/m1/s1
InChIKeyMRTSZHTXECODOE-KZYUCGPWSA-N
MW312.37 g/mol
LogP2.00
Rot. Bonds

About (1R,11S,12R,13R,18R)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione

(1R,11S,12R,13R,18R)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione (PubChem CID 155530438) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1R,11S,12R,13R,18R)-18-hydroxy-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,11S,12R,13R,18R)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
PubChem CID155530438
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(1R,11S,12R,13R,18R)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
SMILESCc1cc(=O)cc2c3c1[C@H](O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1CC3C
InChIInChI=1S/C19H20O4/c1-8-5-11(20)7-10-3-4-19-9(2)6-12(23-18(19)22)15-16(19)14(10)13(8)17(15)21/h5,7,9,12,15-17,21H,3-4,6H2,1-2H3/t9?,12-,15-,16-,17+,19-/m1/s1
InChIKeyMRTSZHTXECODOE-KZYUCGPWSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,11S,12R,13R,18R)-18-hydroxy-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,11S,12R,13R,18R)-18-hydroxy-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,11S,12R,13R,18R)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione (CID 155530438) is (1R,11S,12R,13R,18R)-18-hydroxy-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,11S,12R,13R,18R)-18-hydroxy-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,11S,12R,13R,18R)-18-hydroxy-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)cc2c3c1[C@H](O)[C@H]1[C@@H]3[C@]3(CC2)C(=O)O[C@@H]1CC3C.
What is the InChIKey of (1R,11S,12R,13R,18R)-18-hydroxy-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 MRTSZHTXECODOE-KZYUCGPWSA-N. The full InChI is InChI=1S/C19H20O4/c1-8-5-11(20)7-10-3-4-19-9(2)6-12(23-18(19)22)15-16(19)14(10)13(8)17(15)21/h5,7,9,12,15-17,21H,3-4,6H2,1-2H3/t9?,12-,15-,16-,17+,19-/m1/s1.
What are the key properties of (1R,11S,12R,13R,18R)-18-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
(1R,11S,12R,13R,18R)-18-hydroxy-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 312.37 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,13R,18R)-18-hydroxy-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 155530438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).