methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C20H26F2O4 — CID 23234423

IUPACmethyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)C1C2[C@@]3(CC[C@@H](F)[C@@]2(C)C(=O)O3)C2CC[C@]3(F)C[C@]12C[C@@H]3C
InChIInChI=1S/C20H26F2O4/c1-10-8-18-9-19(10,22)6-4-11(18)20-7-5-12(21)17(2,16(24)26-20)14(20)13(18)15(23)25-3/h10-14H,4-9H2,1-3H3/t10-,11?,12+,13?,14?,17+,18-,19-,20+/m0/s1
InChIKeyWSLXCSDNEANYHJ-YFMVPTJKSA-N
MW368.42 g/mol
LogP3.37
Rot. Bonds1

About methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 23234423) has the molecular formula C20H26F2O4 and a molecular weight of 368.42 g/mol. Its IUPAC name is methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID23234423
Molecular FormulaC20H26F2O4
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Namemethyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)C1C2[C@@]3(CC[C@@H](F)[C@@]2(C)C(=O)O3)C2CC[C@]3(F)C[C@]12C[C@@H]3C
InChIInChI=1S/C20H26F2O4/c1-10-8-18-9-19(10,22)6-4-11(18)20-7-5-12(21)17(2,16(24)26-20)14(20)13(18)15(23)25-3/h10-14H,4-9H2,1-3H3/t10-,11?,12+,13?,14?,17+,18-,19-,20+/m0/s1
InChIKeyWSLXCSDNEANYHJ-YFMVPTJKSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate with MolForge

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Related Compounds

methyl (1R,5S,6R,8R,9S,10R,12S)-5,12-diacetyloxy-6-fluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 134845238
methyl (1R,2R,5R,7S,8R,9S,10R,11S,12S)-7-fluoro-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 163015306
methyl (1R,2R,5S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-5,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 91747015
methyl (1R,5S,8S,9S,11R,12R)-5-acetyloxy-11-methyl-6-methylidene-12-methylsulfonyloxy-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10767139
methyl (1R,5S,8S,9S,11R,12S)-5-acetyloxy-11-methyl-6-methylidene-12-methylsulfonyloxy-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10552805
(1R,5S,8S,9S,11S,12S)-5-hydroxy-11,12-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 10521516
methyl (1R,5S,6S,8R,9S,11S,12R,13R)-5,13-diacetyloxy-12-bromo-11-methyl-16-oxospiro[15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-6,2'-oxirane]-9-carboxylate
CID 10554471
methyl (1R,4R,5R,8R,12S)-11-methyl-6-methylidene-16-oxo-4,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 24883949
methyl (1R,2R,5S,6S,8R,9S,10R,11S,12S)-12-acetyloxy-6,11-dimethyl-7,16-dioxo-5-phenylselanyl-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10076470
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520
methyl (1R,5R,8R,9S,12R,13R)-11-methyl-6-methylidene-16-oxo-12,13-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 6431400
methyl (1R,2R,5S,6S,8S,9S,10R,11S,12S)-12-acetyloxy-6-chloro-5,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 23252724

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 23234423) is methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is COC(=O)C1C2[C@@]3(CC[C@@H](F)[C@@]2(C)C(=O)O3)C2CC[C@]3(F)C[C@]12C[C@@H]3C.
What is the InChIKey of methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is WSLXCSDNEANYHJ-YFMVPTJKSA-N. The full InChI is InChI=1S/C20H26F2O4/c1-10-8-18-9-19(10,22)6-4-11(18)20-7-5-12(21)17(2,16(24)26-20)14(20)13(18)15(23)25-3/h10-14H,4-9H2,1-3H3/t10-,11?,12+,13?,14?,17+,18-,19-,20+/m0/s1.
What are the key properties of methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 368.42 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6S,8S,9S,11R,12R)-5,12-difluoro-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 23234423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).