(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C20H33FO4 — CID 142099518

IUPAC(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1F
InChIInChI=1S/C20H33FO4/c1-13-8-9-16(21)14(2)7-6-10-25-18(23)12-17(22)20(4,5)19(24)15(3)11-13/h7,13,15-17,22H,6,8-12H2,1-5H3/b14-7-
InChIKeyLTVMYSMKHHNIIZ-AUWJEWJLSA-N
MW356.48 g/mol
LogP4.01
Rot. Bonds

About (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 142099518) has the molecular formula C20H33FO4 and a molecular weight of 356.48 g/mol. Its IUPAC name is (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID142099518
Molecular FormulaC20H33FO4
Molecular Weight356.48 g/mol
Exact Mass356.24
IUPAC Name(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1F
InChIInChI=1S/C20H33FO4/c1-13-8-9-16(21)14(2)7-6-10-25-18(23)12-17(22)20(4,5)19(24)15(3)11-13/h7,13,15-17,22H,6,8-12H2,1-5H3/b14-7-
InChIKeyLTVMYSMKHHNIIZ-AUWJEWJLSA-N
XLogP4.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

Ebelactone B
CID 6436821
Ebelactone A
CID 6436820
(3R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 13891293
3-Hydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-butyryloxy)-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-5-oxo-heptanoic acid
CID 44303231
(3S)-4-[(E,2S,6R,8S,9R,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
CID 145975908
Sekothrixide
CID 6439419
(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
CID 15038536
Strasseriolide C
CID 156582945
Strasseriolide D
CID 156582946
(4S,5S,7S,9R,10S,11E,13E,15S,16R)-16-ethyl-4,10-dihydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 162889919
(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 163188368
methyl trisporate E
CID 6439886

Frequently Asked Questions

What is the IUPAC name of (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 142099518) is (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/CCOC(=O)CC(O)C(C)(C)C(=O)C(C)CC(C)CCC1F.
What is the InChIKey of (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is LTVMYSMKHHNIIZ-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H33FO4/c1-13-8-9-16(21)14(2)7-6-10-25-18(23)12-17(22)20(4,5)19(24)15(3)11-13/h7,13,15-17,22H,6,8-12H2,1-5H3/b14-7-.
What are the key properties of (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 356.48 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142099518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).