(1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione

C19H22O4 — CID 139048995

IUPAC(1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione
SMILESC=C(C)[C@@H]1CC(=O)C2=C(C1)[C@@H]1C(=O)O[C@@H]3C[C@](C)(O)C(=CC2)[C@H]13
InChIInChI=1S/C19H22O4/c1-9(2)10-6-12-11(14(20)7-10)4-5-13-17-15(8-19(13,3)22)23-18(21)16(12)17/h5,10,15-17,22H,1,4,6-8H2,2-3H3/t10-,15+,16-,17-,19-/m0/s1
InChIKeyUUIWWHIBWFPKLD-CUINPSOFSA-N
MW314.38 g/mol
LogP2.48
Rot. Bonds1

About (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione

(1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione (PubChem CID 139048995) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione.

Molecular Properties

Compound Name(1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione
PubChem CID139048995
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione
SMILESC=C(C)[C@@H]1CC(=O)C2=C(C1)[C@@H]1C(=O)O[C@@H]3C[C@](C)(O)C(=CC2)[C@H]13
InChIInChI=1S/C19H22O4/c1-9(2)10-6-12-11(14(20)7-10)4-5-13-17-15(8-19(13,3)22)23-18(21)16(12)17/h5,10,15-17,22H,1,4,6-8H2,2-3H3/t10-,15+,16-,17-,19-/m0/s1
InChIKeyUUIWWHIBWFPKLD-CUINPSOFSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione?
The IUPAC name of (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione (CID 139048995) is (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione.
What is the SMILES notation for (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione?
The canonical SMILES for (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione is C=C(C)[C@@H]1CC(=O)C2=C(C1)[C@@H]1C(=O)O[C@@H]3C[C@](C)(O)C(=CC2)[C@H]13.
What is the InChIKey of (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione?
The InChIKey is UUIWWHIBWFPKLD-CUINPSOFSA-N. The full InChI is InChI=1S/C19H22O4/c1-9(2)10-6-12-11(14(20)7-10)4-5-13-17-15(8-19(13,3)22)23-18(21)16(12)17/h5,10,15-17,22H,1,4,6-8H2,2-3H3/t10-,15+,16-,17-,19-/m0/s1.
What are the key properties of (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione?
(1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione has a molecular weight of 314.38 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione is sourced from PubChem (CID 139048995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).