(2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H42F2O — CID 20808720

About (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

(2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 20808720) has the molecular formula C30H42F2O and a molecular weight of 456.66 g/mol. Its IUPAC name is (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 20808720
• Molecular Formula: C30H42F2O
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.32
• IUPAC Name: (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CC[C@@H]2C[C@H](C3CCC(c4cc(F)c(OC/C=C/C)c(F)c4)CC3)CC[C@@H]2C1
• InChI: InChI=1S/C30H42F2O/c1-3-5-7-21-8-9-26-18-25(15-14-24(26)17-21)22-10-12-23(13-11-22)27-19-28(31)30(29(32)20-27)33-16-6-4-2/h3-4,6,19-26H,1,5,7-18H2,2H3/b6-4+/t21?,22?,23?,24-,25-,26-/m1/s1
• InChIKey: RINFRDWBCNSMQE-DSTUKRODSA-N
• XLogP: 8.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 20808720) is (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CC[C@@H]2C[C@H](C3CCC(c4cc(F)c(OC/C=C/C)c(F)c4)CC3)CC[C@@H]2C1.

What is the InChIKey of (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is RINFRDWBCNSMQE-DSTUKRODSA-N. The full InChI is InChI=1S/C30H42F2O/c1-3-5-7-21-8-9-26-18-25(15-14-24(26)17-21)22-10-12-23(13-11-22)27-19-28(31)30(29(32)20-27)33-16-6-4-2/h3-4,6,19-26H,1,5,7-18H2,2H3/b6-4+/t21?,22?,23?,24-,25-,26-/m1/s1.

What are the key properties of (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

(2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 456.66 g/mol, XLogP of 8.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 20808720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).