(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C19H27FO7 — CID 143220806

IUPAC(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCO[C@@H]1CCC(=O)[C@H](C)[C@H]2CC(=O)O[C@@H]2COC(=O)[C@@](C)(F)C(=O)[C@H](C)C1
InChIInChI=1S/C19H27FO7/c1-10-7-12(25-4)5-6-14(21)11(2)13-8-16(22)27-15(13)9-26-18(24)19(3,20)17(10)23/h10-13,15H,5-9H2,1-4H3/t10-,11-,12-,13-,15-,19+/m1/s1
InChIKeyFDVVHIBAGXGRRT-PFIUMFQQSA-N
MW386.42 g/mol
LogP1.80
Rot. Bonds1

About (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 143220806) has the molecular formula C19H27FO7 and a molecular weight of 386.42 g/mol. Its IUPAC name is (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID143220806
Molecular FormulaC19H27FO7
Molecular Weight386.42 g/mol
Exact Mass386.17
IUPAC Name(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCO[C@@H]1CCC(=O)[C@H](C)[C@H]2CC(=O)O[C@@H]2COC(=O)[C@@](C)(F)C(=O)[C@H](C)C1
InChIInChI=1S/C19H27FO7/c1-10-7-12(25-4)5-6-14(21)11(2)13-8-16(22)27-15(13)9-26-18(24)19(3,20)17(10)23/h10-13,15H,5-9H2,1-4H3/t10-,11-,12-,13-,15-,19+/m1/s1
InChIKeyFDVVHIBAGXGRRT-PFIUMFQQSA-N
XLogP1.80
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Related Compounds

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ethyl 2-fluoro-2-[(3R)-2-(2-oxocyclohexyl)oxolan-3-yl]acetate
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(1S,2R,5R,7R,8R,9R,11R,14R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
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1,1-Bis(2-oxooxolan-3-yl)nonane-3,7-dione
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(1S,2R,5R,7R,8R,9R,11R)-2,14-diethyl-9-methoxy-1,5,7,8,9,11-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 90769467

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 143220806) is (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CO[C@@H]1CCC(=O)[C@H](C)[C@H]2CC(=O)O[C@@H]2COC(=O)[C@@](C)(F)C(=O)[C@H](C)C1.
What is the InChIKey of (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is FDVVHIBAGXGRRT-PFIUMFQQSA-N. The full InChI is InChI=1S/C19H27FO7/c1-10-7-12(25-4)5-6-14(21)11(2)13-8-16(22)27-15(13)9-26-18(24)19(3,20)17(10)23/h10-13,15H,5-9H2,1-4H3/t10-,11-,12-,13-,15-,19+/m1/s1.
What are the key properties of (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
(1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 386.42 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,9R,13R,14R)-5-fluoro-9-methoxy-5,7,13-trimethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 143220806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).