2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol

C16H29FO — CID 129213657

IUPAC2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@](C)(F)[C@@H]2CCO
InChIInChI=1S/C16H29FO/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,17)13(15)7-11-18/h12-13,18H,5-11H2,1-4H3/t12?,13-,15+,16-/m1/s1
InChIKeyOBOSAEKKFNGCAP-BHUMPYGKSA-N
MW256.40 g/mol
LogP4.34
Rot. Bonds2

About 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol

2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol (PubChem CID 129213657) has the molecular formula C16H29FO and a molecular weight of 256.40 g/mol. Its IUPAC name is 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol
PubChem CID129213657
Molecular FormulaC16H29FO
Molecular Weight256.40 g/mol
Exact Mass256.22
IUPAC Name2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@](C)(F)[C@@H]2CCO
InChIInChI=1S/C16H29FO/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,17)13(15)7-11-18/h12-13,18H,5-11H2,1-4H3/t12?,13-,15+,16-/m1/s1
InChIKeyOBOSAEKKFNGCAP-BHUMPYGKSA-N
XLogP4.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol with MolForge

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Related Compounds

(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
4-[1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]butan-1-ol
CID 129022515
(2R,3S,4R,4aS,8aS)-4-(2-hydroxyethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
CID 10869375
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537
3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 157371004
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
1-[2-[3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 4675091

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol?
The IUPAC name of 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol (CID 129213657) is 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol.
What is the SMILES notation for 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol?
The canonical SMILES for 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol is CC1(C)CCC[C@@]2(C)C1CC[C@@](C)(F)[C@@H]2CCO.
What is the InChIKey of 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol?
The InChIKey is OBOSAEKKFNGCAP-BHUMPYGKSA-N. The full InChI is InChI=1S/C16H29FO/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,17)13(15)7-11-18/h12-13,18H,5-11H2,1-4H3/t12?,13-,15+,16-/m1/s1.
What are the key properties of 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol?
2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol has a molecular weight of 256.40 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,8aS)-2-fluoro-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethanol is sourced from PubChem (CID 129213657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).