trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate

C23H32O4 — CID 165154604

About trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate

trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate (PubChem CID 165154604) has the molecular formula C23H32O4 and a molecular weight of 375.52 g/mol. Its IUPAC name is trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate.

Molecular Properties

• Compound Name: trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
• PubChem CID: 165154604
• Molecular Formula: C23H32O4
• Molecular Weight: 375.52 g/mol
• Exact Mass: 375.25
• IUPAC Name: trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
• SMILES: [2H]C([2H])([2H])OC(=O)c1c(CCCCC)cc2c(c1O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C23H32O4/c1-6-7-8-9-15-13-18-20(21(24)19(15)22(25)26-5)16-12-14(2)10-11-17(16)23(3,4)27-18/h12-13,16-17,24H,6-11H2,1-5H3/t16-,17-/m1/s1/i5D3
• InChIKey: PZGQMCZVNQZFFP-ILIQRJFASA-N
• XLogP: 5.52
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.52
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate?

The IUPAC name of trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate (CID 165154604) is trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate.

What is the SMILES notation for trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate?

The canonical SMILES for trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate is [2H]C([2H])([2H])OC(=O)c1c(CCCCC)cc2c(c1O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.

What is the InChIKey of trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate?

The InChIKey is PZGQMCZVNQZFFP-ILIQRJFASA-N. The full InChI is InChI=1S/C23H32O4/c1-6-7-8-9-15-13-18-20(21(24)19(15)22(25)26-5)16-12-14(2)10-11-17(16)23(3,4)27-18/h12-13,16-17,24H,6-11H2,1-5H3/t16-,17-/m1/s1/i5D3.

What are the key properties of trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate?

trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate has a molecular weight of 375.52 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate is sourced from PubChem (CID 165154604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).