[(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate

C22H31FO6 — CID 143634410

IUPAC[(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C[C@]3(O)CCC(C)=C1C3(C)C)C1COC1[C@@H](F)[C@@H]2O
InChIInChI=1S/C22H31FO6/c1-10-6-7-22(27)8-13-12-9-28-16(12)15(23)18(25)21(13,5)19(26)17(29-11(2)24)14(10)20(22,3)4/h12-13,15-18,25,27H,6-9H2,1-5H3/t12?,13?,15-,16?,17-,18+,21+,22-/m1/s1
InChIKeyHVACHDKWTOJRMC-MDVFFXJDSA-N
MW410.48 g/mol
LogP2.11
Rot. Bonds1

About [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate

[(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate (PubChem CID 143634410) has the molecular formula C22H31FO6 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate.

Molecular Properties

Compound Name[(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
PubChem CID143634410
Molecular FormulaC22H31FO6
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name[(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C[C@]3(O)CCC(C)=C1C3(C)C)C1COC1[C@@H](F)[C@@H]2O
InChIInChI=1S/C22H31FO6/c1-10-6-7-22(27)8-13-12-9-28-16(12)15(23)18(25)21(13,5)19(26)17(29-11(2)24)14(10)20(22,3)4/h12-13,15-18,25,27H,6-9H2,1-5H3/t12?,13?,15-,16?,17-,18+,21+,22-/m1/s1
InChIKeyHVACHDKWTOJRMC-MDVFFXJDSA-N
XLogP2.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The IUPAC name of [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate (CID 143634410) is [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate.
What is the SMILES notation for [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The canonical SMILES for [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C[C@]3(O)CCC(C)=C1C3(C)C)C1COC1[C@@H](F)[C@@H]2O.
What is the InChIKey of [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
The InChIKey is HVACHDKWTOJRMC-MDVFFXJDSA-N. The full InChI is InChI=1S/C22H31FO6/c1-10-6-7-22(27)8-13-12-9-28-16(12)15(23)18(25)21(13,5)19(26)17(29-11(2)24)14(10)20(22,3)4/h12-13,15-18,25,27H,6-9H2,1-5H3/t12?,13?,15-,16?,17-,18+,21+,22-/m1/s1.
What are the key properties of [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate?
[(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate has a molecular weight of 410.48 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S,9R,10S,12R)-8-fluoro-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate is sourced from PubChem (CID 143634410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).