(3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene

C20H37F — CID 134817802

IUPAC(3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene
SMILESCC(C)[C@@H]1CC[C@]2(C)C[C@@H](F)[C@@H](C)CCC[C@@H](C)CC[C@H]12
InChIInChI=1S/C20H37F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h14-19H,6-13H2,1-5H3/t15-,16+,17+,18-,19-,20-/m1/s1
InChIKeyREPNVLCYNSMDCD-UEDNIHKISA-N
MW296.51 g/mol
LogP6.64
Rot. Bonds1

About (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene

(3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene (PubChem CID 134817802) has the molecular formula C20H37F and a molecular weight of 296.51 g/mol. Its IUPAC name is (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene.

Molecular Properties

Compound Name(3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene
PubChem CID134817802
Molecular FormulaC20H37F
Molecular Weight296.51 g/mol
Exact Mass296.29
IUPAC Name(3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene
SMILESCC(C)[C@@H]1CC[C@]2(C)C[C@@H](F)[C@@H](C)CCC[C@@H](C)CC[C@H]12
InChIInChI=1S/C20H37F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h14-19H,6-13H2,1-5H3/t15-,16+,17+,18-,19-,20-/m1/s1
InChIKeyREPNVLCYNSMDCD-UEDNIHKISA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.51
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene?
The IUPAC name of (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene (CID 134817802) is (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene.
What is the SMILES notation for (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene?
The canonical SMILES for (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene is CC(C)[C@@H]1CC[C@]2(C)C[C@@H](F)[C@@H](C)CCC[C@@H](C)CC[C@H]12.
What is the InChIKey of (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene?
The InChIKey is REPNVLCYNSMDCD-UEDNIHKISA-N. The full InChI is InChI=1S/C20H37F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h14-19H,6-13H2,1-5H3/t15-,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene?
(3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene has a molecular weight of 296.51 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,3,3a,4,5,6,7,8,9,10,11,12-dodecahydro-1H-cyclopenta[11]annulene is sourced from PubChem (CID 134817802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).