methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

C20H21FO6 — CID 25152303

IUPACmethyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C(=O)[C@]23C[C@@]1(F)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C20H21FO6/c1-9-14(23)19-8-18(9,21)6-4-10(19)20-7-5-11(22)17(2,16(25)27-20)13(20)12(19)15(24)26-3/h5,7,10-13,22H,1,4,6,8H2,2-3H3/t10-,11+,12-,13-,17+,18+,19-,20-/m1/s1
InChIKeyCIAJKQFMBYHIOF-CLUHXYBESA-N
MW376.38 g/mol
LogP1.27
Rot. Bonds1

About methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (PubChem CID 25152303) has the molecular formula C20H21FO6 and a molecular weight of 376.38 g/mol. Its IUPAC name is methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
PubChem CID25152303
Molecular FormulaC20H21FO6
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Namemethyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C(=O)[C@]23C[C@@]1(F)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C20H21FO6/c1-9-14(23)19-8-18(9,21)6-4-10(19)20-7-5-11(22)17(2,16(25)27-20)13(20)12(19)15(24)26-3/h5,7,10-13,22H,1,4,6,8H2,2-3H3/t10-,11+,12-,13-,17+,18+,19-,20-/m1/s1
InChIKeyCIAJKQFMBYHIOF-CLUHXYBESA-N
XLogP1.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The IUPAC name of methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (CID 25152303) is methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The canonical SMILES for methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is C=C1C(=O)[C@]23C[C@@]1(F)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The InChIKey is CIAJKQFMBYHIOF-CLUHXYBESA-N. The full InChI is InChI=1S/C20H21FO6/c1-9-14(23)19-8-18(9,21)6-4-10(19)20-7-5-11(22)17(2,16(25)27-20)13(20)12(19)15(24)26-3/h5,7,10-13,22H,1,4,6,8H2,2-3H3/t10-,11+,12-,13-,17+,18+,19-,20-/m1/s1.
What are the key properties of methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5-fluoro-12-hydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is sourced from PubChem (CID 25152303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).