(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C28H39F2NO4 — CID 86268490

About (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 86268490) has the molecular formula C28H39F2NO4 and a molecular weight of 491.62 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
• PubChem CID: 86268490
• Molecular Formula: C28H39F2NO4
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.28
• IUPAC Name: (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
• SMILES: C=C1CC[C@H]2[C@H](CNCc3ccc4c(c3)OC(F)(F)O4)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
• InChI: InChI=1S/C28H39F2NO4/c1-17-4-6-22-21(15-31-14-18-5-7-24-25(12-18)35-28(29,30)34-24)23(9-11-26(17,22)2)27(3)10-8-20(33)13-19(27)16-32/h5,7,12,19-23,31-33H,1,4,6,8-11,13-16H2,2-3H3/t19-,20+,21+,22+,23+,26-,27+/m1/s1
• InChIKey: DBQDEPPQRFWGTB-BDJUGDQASA-N
• XLogP: 5.26
• TPSA: 70.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?

The IUPAC name of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 86268490) is (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

What is the SMILES notation for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?

The canonical SMILES for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1CC[C@H]2[C@H](CNCc3ccc4c(c3)OC(F)(F)O4)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.

What is the InChIKey of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?

The InChIKey is DBQDEPPQRFWGTB-BDJUGDQASA-N. The full InChI is InChI=1S/C28H39F2NO4/c1-17-4-6-22-21(15-31-14-18-5-7-24-25(12-18)35-28(29,30)34-24)23(9-11-26(17,22)2)27(3)10-8-20(33)13-19(27)16-32/h5,7,12,19-23,31-33H,1,4,6,8-11,13-16H2,2-3H3/t19-,20+,21+,22+,23+,26-,27+/m1/s1.

What are the key properties of (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 491.62 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 86268490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).