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

C26H39ClO2 — CID 164612756

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

(2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 164612756) has the molecular formula C26H39ClO2 and a molecular weight of 419.05 g/mol. Its IUPAC name is (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-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: (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
• PubChem CID: 164612756
• Molecular Formula: C26H39ClO2
• Molecular Weight: 419.05 g/mol
• Exact Mass: 418.26
• IUPAC Name: (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
• SMILES: CC1(C)CCC[C@]2(C)C(CC[C@@](C)(O)/C=C/c3ccc(Cl)cc3)[C@](C)(O)CC[C@@H]12
• InChI: InChI=1S/C26H39ClO2/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
• InChIKey: PFVJZGNNFALGSO-MRPXYESISA-N
• XLogP: 6.88
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.05
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-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 (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 164612756) is (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-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 (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-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 (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-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(CC[C@@](C)(O)/C=C/c3ccc(Cl)cc3)[C@](C)(O)CC[C@@H]12.

What is the InChIKey of (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-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 PFVJZGNNFALGSO-MRPXYESISA-N. The full InChI is InChI=1S/C26H39ClO2/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 (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?

(2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-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 419.05 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-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 164612756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).