(1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C23H33IO2 — CID 11691272

About (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

(1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 11691272) has the molecular formula C23H33IO2 and a molecular weight of 468.42 g/mol. Its IUPAC name is (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
• PubChem CID: 11691272
• Molecular Formula: C23H33IO2
• Molecular Weight: 468.42 g/mol
• Exact Mass: 468.15
• IUPAC Name: (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
• SMILES: C=C1CC[C@H]2[C@](C)(COCc3ccccc3)[C@@H](O)CC[C@]2(C)[C@H]1CCI
• InChI: InChI=1S/C23H33IO2/c1-17-9-10-20-22(2,19(17)12-14-24)13-11-21(25)23(20,3)16-26-15-18-7-5-4-6-8-18/h4-8,19-21,25H,1,9-16H2,2-3H3/t19-,20+,21-,22+,23-/m0/s1
• InChIKey: XTNVRTLUAWXHEI-BFRACDOUSA-N
• XLogP: 5.78
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.42
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?

The IUPAC name of (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 11691272) is (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

What is the SMILES notation for (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?

The canonical SMILES for (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is C=C1CC[C@H]2[C@](C)(COCc3ccccc3)[C@@H](O)CC[C@]2(C)[C@H]1CCI.

What is the InChIKey of (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?

The InChIKey is XTNVRTLUAWXHEI-BFRACDOUSA-N. The full InChI is InChI=1S/C23H33IO2/c1-17-9-10-20-22(2,19(17)12-14-24)13-11-21(25)23(20,3)16-26-15-18-7-5-4-6-8-18/h4-8,19-21,25H,1,9-16H2,2-3H3/t19-,20+,21-,22+,23-/m0/s1.

What are the key properties of (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?

(1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 468.42 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 11691272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).