(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C26H39FO2 — CID 118735717

IUPAC(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccc(F)cc3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C26H39FO2/c1-23(2)14-6-15-25(4)21(23)13-18-26(5,29)22(25)12-17-24(3,28)16-11-19-7-9-20(27)10-8-19/h7-11,16,21-22,28-29H,6,12-15,17-18H2,1-5H3/b16-11+/t21-,22+,24-,25-,26+/m0/s1
InChIKeyGWSONKVCRUEAOD-WYKUHRKTSA-N
MW402.59 g/mol
LogP6.36
Rot. Bonds5

About (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 118735717) has the molecular formula C26H39FO2 and a molecular weight of 402.59 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID118735717
Molecular FormulaC26H39FO2
Molecular Weight402.59 g/mol
Exact Mass402.29
IUPAC Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccc(F)cc3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C26H39FO2/c1-23(2)14-6-15-25(4)21(23)13-18-26(5,29)22(25)12-17-24(3,28)16-11-19-7-9-20(27)10-8-19/h7-11,16,21-22,28-29H,6,12-15,17-18H2,1-5H3/b16-11+/t21-,22+,24-,25-,26+/m0/s1
InChIKeyGWSONKVCRUEAOD-WYKUHRKTSA-N
XLogP6.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 118735717) is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3ccc(F)cc3)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is GWSONKVCRUEAOD-WYKUHRKTSA-N. The full InChI is InChI=1S/C26H39FO2/c1-23(2)14-6-15-25(4)21(23)13-18-26(5,29)22(25)12-17-24(3,28)16-11-19-7-9-20(27)10-8-19/h7-11,16,21-22,28-29H,6,12-15,17-18H2,1-5H3/b16-11+/t21-,22+,24-,25-,26+/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 402.59 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 118735717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).