(1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one

C20H29FO2 — CID 166655631

IUPAC(1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one
SMILESC=C[C@]1(C)CC[C@@]2(C)C3C(=O)[C@]4(F)C[C@]3([C@@H](C)[C@@H]1O)[C@@H]4C[C@H]2C
InChIInChI=1S/C20H29FO2/c1-6-17(4)7-8-18(5)11(2)9-13-19(12(3)15(17)22)10-20(13,21)16(23)14(18)19/h6,11-15,22H,1,7-10H2,2-5H3/t11-,12+,13+,14?,15+,17-,18-,19+,20+/m1/s1
InChIKeyYVRPSVPJJBYCQB-HUNAWYBMSA-N
MW320.45 g/mol
LogP3.93
Rot. Bonds1

About (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one

(1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one (PubChem CID 166655631) has the molecular formula C20H29FO2 and a molecular weight of 320.45 g/mol. Its IUPAC name is (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one.

Molecular Properties

Compound Name(1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one
PubChem CID166655631
Molecular FormulaC20H29FO2
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name(1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one
SMILESC=C[C@]1(C)CC[C@@]2(C)C3C(=O)[C@]4(F)C[C@]3([C@@H](C)[C@@H]1O)[C@@H]4C[C@H]2C
InChIInChI=1S/C20H29FO2/c1-6-17(4)7-8-18(5)11(2)9-13-19(12(3)15(17)22)10-20(13,21)16(23)14(18)19/h6,11-15,22H,1,7-10H2,2-5H3/t11-,12+,13+,14?,15+,17-,18-,19+,20+/m1/s1
InChIKeyYVRPSVPJJBYCQB-HUNAWYBMSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one?
The IUPAC name of (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one (CID 166655631) is (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one.
What is the SMILES notation for (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one?
The canonical SMILES for (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one is C=C[C@]1(C)CC[C@@]2(C)C3C(=O)[C@]4(F)C[C@]3([C@@H](C)[C@@H]1O)[C@@H]4C[C@H]2C.
What is the InChIKey of (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one?
The InChIKey is YVRPSVPJJBYCQB-HUNAWYBMSA-N. The full InChI is InChI=1S/C20H29FO2/c1-6-17(4)7-8-18(5)11(2)9-13-19(12(3)15(17)22)10-20(13,21)16(23)14(18)19/h6,11-15,22H,1,7-10H2,2-5H3/t11-,12+,13+,14?,15+,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one?
(1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one has a molecular weight of 320.45 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,7R,8R,10S,11S)-4-ethenyl-11-fluoro-3-hydroxy-2,4,7,8-tetramethyltetracyclo[9.2.1.01,10.07,13]tetradecan-12-one is sourced from PubChem (CID 166655631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).