(2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol

C29H48O2 — CID 118718905

About (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol

(2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol (PubChem CID 118718905) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol
• PubChem CID: 118718905
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol
• SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@H]3CCCC4=C3C[C@@H](O)CC4)CCC[C@]12C
• InChI: InChI=1S/C29H48O2/c1-20(8-6-16-28(2,3)31)26-14-15-27-23(11-7-17-29(26,27)4)18-22-10-5-9-21-12-13-24(30)19-25(21)22/h18,20,22,24,26-27,30-31H,5-17,19H2,1-4H3/b23-18+/t20-,22-,24+,26-,27+,29-/m1/s1
• InChIKey: PLBNAEMTKYWQIE-SOTJTEHXSA-N
• XLogP: 7.35
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol?

The IUPAC name of (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol (CID 118718905) is (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol.

What is the SMILES notation for (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol?

The canonical SMILES for (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@H]3CCCC4=C3C[C@@H](O)CC4)CCC[C@]12C.

What is the InChIKey of (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol?

The InChIKey is PLBNAEMTKYWQIE-SOTJTEHXSA-N. The full InChI is InChI=1S/C29H48O2/c1-20(8-6-16-28(2,3)31)26-14-15-27-23(11-7-17-29(26,27)4)18-22-10-5-9-21-12-13-24(30)19-25(21)22/h18,20,22,24,26-27,30-31H,5-17,19H2,1-4H3/b23-18+/t20-,22-,24+,26-,27+,29-/m1/s1.

What are the key properties of (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol?

(2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol has a molecular weight of 428.70 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol is sourced from PubChem (CID 118718905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).