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

C20H33F — CID 176730632

IUPAC(4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene
SMILESCC(C)C1=C2/C=C/[C@H](C)CCC[C@H](C)[C@H](F)C[C@@]2(C)CC1
InChIInChI=1S/C20H33F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h9-10,14-16,19H,6-8,11-13H2,1-5H3/b10-9+/t15-,16+,19-,20-/m1/s1
InChIKeyWFBKERQSAFTGCG-XKUDRZFFSA-N
MW292.48 g/mol
LogP6.48
Rot. Bonds1

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

(4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene (PubChem CID 176730632) has the molecular formula C20H33F and a molecular weight of 292.48 g/mol. Its IUPAC name is (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene.

Molecular Properties

Compound Name(4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene
PubChem CID176730632
Molecular FormulaC20H33F
Molecular Weight292.48 g/mol
Exact Mass292.26
IUPAC Name(4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene
SMILESCC(C)C1=C2/C=C/[C@H](C)CCC[C@H](C)[C@H](F)C[C@@]2(C)CC1
InChIInChI=1S/C20H33F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h9-10,14-16,19H,6-8,11-13H2,1-5H3/b10-9+/t15-,16+,19-,20-/m1/s1
InChIKeyWFBKERQSAFTGCG-XKUDRZFFSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.48
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

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CID 6419725
Torulene
CID 5281253
Axerophthene
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gamma-Carotene
CID 5280791
all-trans-alpha-Carotene
CID 4369188
Beta-Zeacarotene
CID 5280790
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene
CID 10218186
alpha-Elemene
CID 80048
C33 botryococcene
CID 90658677
2-[(1E,3Z,5E,9Z,11E,13E,15E,17Z,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,9,11,13,15,17,19,23-decaenyl]-1,3,3-trimethylcyclohexene
CID 131751816
(6'S)-beta,epsilon-carotene
CID 6419724
2-(3,7,12,16,20,24-Hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene
CID 162931205

Frequently Asked Questions

What is the IUPAC name of (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene?
The IUPAC name of (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene (CID 176730632) is (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene.
What is the SMILES notation for (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene?
The canonical SMILES for (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene is CC(C)C1=C2/C=C/[C@H](C)CCC[C@H](C)[C@H](F)C[C@@]2(C)CC1.
What is the InChIKey of (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene?
The InChIKey is WFBKERQSAFTGCG-XKUDRZFFSA-N. The full InChI is InChI=1S/C20H33F/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h9-10,14-16,19H,6-8,11-13H2,1-5H3/b10-9+/t15-,16+,19-,20-/m1/s1.
What are the key properties of (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene?
(4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene has a molecular weight of 292.48 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,10S,11R,12aR)-11-fluoro-6,10,12a-trimethyl-3-propan-2-yl-2,6,7,8,9,10,11,12-octahydro-1H-cyclopenta[11]annulene is sourced from PubChem (CID 176730632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).