[(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

C17H27FO3 — CID 154219400

IUPAC[(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H]([C@H](C)CF)[C@H]2C=C1C
InChIInChI=1S/C17H27FO3/c1-10-7-15-14(11(2)9-18)6-5-12(3)17(15,20)8-16(10)21-13(4)19/h7,11-12,14-16,20H,5-6,8-9H2,1-4H3/t11-,12-,14+,15-,16-,17-/m1/s1
InChIKeyRJKKEGJOWCOUDF-NJKIXHOVSA-N
MW298.40 g/mol
LogP3.27
Rot. Bonds3

About [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate

[(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 154219400) has the molecular formula C17H27FO3 and a molecular weight of 298.40 g/mol. Its IUPAC name is [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID154219400
Molecular FormulaC17H27FO3
Molecular Weight298.40 g/mol
Exact Mass298.19
IUPAC Name[(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H]([C@H](C)CF)[C@H]2C=C1C
InChIInChI=1S/C17H27FO3/c1-10-7-15-14(11(2)9-18)6-5-12(3)17(15,20)8-16(10)21-13(4)19/h7,11-12,14-16,20H,5-6,8-9H2,1-4H3/t11-,12-,14+,15-,16-,17-/m1/s1
InChIKeyRJKKEGJOWCOUDF-NJKIXHOVSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate (CID 154219400) is [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H]([C@H](C)CF)[C@H]2C=C1C.
What is the InChIKey of [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is RJKKEGJOWCOUDF-NJKIXHOVSA-N. The full InChI is InChI=1S/C17H27FO3/c1-10-7-15-14(11(2)9-18)6-5-12(3)17(15,20)8-16(10)21-13(4)19/h7,11-12,14-16,20H,5-6,8-9H2,1-4H3/t11-,12-,14+,15-,16-,17-/m1/s1.
What are the key properties of [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate?
[(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 298.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 154219400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).