(4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione

C19H24O5 — CID 46888447

IUPAC(4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione
SMILESC=C(C)[C@H]1CCC2=C[C@@H](C/C(C)=C/C(=O)[C@H](O)CC(=O)C1)OC2=O
InChIInChI=1S/C19H24O5/c1-11(2)13-4-5-14-9-16(24-19(14)23)6-12(3)7-17(21)18(22)10-15(20)8-13/h7,9,13,16,18,22H,1,4-6,8,10H2,2-3H3/b12-7+/t13-,16+,18+/m0/s1
InChIKeyNKBOMIIKMNCYIQ-XOYNJCORSA-N
MW332.40 g/mol
LogP2.44
Rot. Bonds1

About (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione

(4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione (PubChem CID 46888447) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione.

Molecular Properties

Compound Name(4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione
PubChem CID46888447
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione
SMILESC=C(C)[C@H]1CCC2=C[C@@H](C/C(C)=C/C(=O)[C@H](O)CC(=O)C1)OC2=O
InChIInChI=1S/C19H24O5/c1-11(2)13-4-5-14-9-16(24-19(14)23)6-12(3)7-17(21)18(22)10-15(20)8-13/h7,9,13,16,18,22H,1,4-6,8,10H2,2-3H3/b12-7+/t13-,16+,18+/m0/s1
InChIKeyNKBOMIIKMNCYIQ-XOYNJCORSA-N
XLogP2.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione?
The IUPAC name of (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione (CID 46888447) is (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione.
What is the SMILES notation for (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione?
The canonical SMILES for (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione is C=C(C)[C@H]1CCC2=C[C@@H](C/C(C)=C/C(=O)[C@H](O)CC(=O)C1)OC2=O.
What is the InChIKey of (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione?
The InChIKey is NKBOMIIKMNCYIQ-XOYNJCORSA-N. The full InChI is InChI=1S/C19H24O5/c1-11(2)13-4-5-14-9-16(24-19(14)23)6-12(3)7-17(21)18(22)10-15(20)8-13/h7,9,13,16,18,22H,1,4-6,8,10H2,2-3H3/b12-7+/t13-,16+,18+/m0/s1.
What are the key properties of (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione?
(4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione has a molecular weight of 332.40 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,10E,13R)-8-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),10-diene-6,9,15-trione is sourced from PubChem (CID 46888447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).