(1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one

C20H31FO2 — CID 166655630

IUPAC(1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
SMILESC=C[C@]1(C)CC[C@@]2(C)C3C(=O)[C@@H](F)C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H31FO2/c1-6-18(4)9-10-19(5)12(2)7-8-20(13(3)17(18)23)11-14(21)15(22)16(19)20/h6,12-14,16-17,23H,1,7-11H2,2-5H3/t12-,13+,14+,16?,17+,18-,19-,20+/m1/s1
InChIKeyFTIRJGVYZOZFOG-FFOQZBOESA-N
MW322.46 g/mol
LogP4.32
Rot. Bonds1

About (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one

(1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one (PubChem CID 166655630) has the molecular formula C20H31FO2 and a molecular weight of 322.46 g/mol. Its IUPAC name is (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one.

Molecular Properties

Compound Name(1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
PubChem CID166655630
Molecular FormulaC20H31FO2
Molecular Weight322.46 g/mol
Exact Mass322.23
IUPAC Name(1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
SMILESC=C[C@]1(C)CC[C@@]2(C)C3C(=O)[C@@H](F)C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H31FO2/c1-6-18(4)9-10-19(5)12(2)7-8-20(13(3)17(18)23)11-14(21)15(22)16(19)20/h6,12-14,16-17,23H,1,7-11H2,2-5H3/t12-,13+,14+,16?,17+,18-,19-,20+/m1/s1
InChIKeyFTIRJGVYZOZFOG-FFOQZBOESA-N
XLogP4.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The IUPAC name of (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one (CID 166655630) is (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one.
What is the SMILES notation for (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The canonical SMILES for (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one is C=C[C@]1(C)CC[C@@]2(C)C3C(=O)[C@@H](F)C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one?
The InChIKey is FTIRJGVYZOZFOG-FFOQZBOESA-N. The full InChI is InChI=1S/C20H31FO2/c1-6-18(4)9-10-19(5)12(2)7-8-20(13(3)17(18)23)11-14(21)15(22)16(19)20/h6,12-14,16-17,23H,1,7-11H2,2-5H3/t12-,13+,14+,16?,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one?
(1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one has a molecular weight of 322.46 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,7R,10S,14R)-4-ethenyl-10-fluoro-3-hydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one is sourced from PubChem (CID 166655630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).