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

C29H34O4 — CID 118465383

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

2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate (PubChem CID 118465383) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
• PubChem CID: 118465383
• Molecular Formula: C29H34O4
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.25
• IUPAC Name: 2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
• SMILES: C=C1Oc2cc(CCCCC)c(C(=O)OCCc3ccccc3)c(O)c2[C@@H]2C=C(C)CC[C@@H]12
• InChI: InChI=1S/C29H34O4/c1-4-5-7-12-22-18-25-27(24-17-19(2)13-14-23(24)20(3)33-25)28(30)26(22)29(31)32-16-15-21-10-8-6-9-11-21/h6,8-11,17-18,23-24,30H,3-5,7,12-16H2,1-2H3/t23-,24+/m0/s1
• InChIKey: MSHMJAOAOJGZOO-BJKOFHAPSA-N
• XLogP: 6.87
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	6.87
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 2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate?

The IUPAC name of 2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate (CID 118465383) is 2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate.

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

The canonical SMILES for 2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate is C=C1Oc2cc(CCCCC)c(C(=O)OCCc3ccccc3)c(O)c2[C@@H]2C=C(C)CC[C@@H]12.

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

The InChIKey is MSHMJAOAOJGZOO-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H34O4/c1-4-5-7-12-22-18-25-27(24-17-19(2)13-14-23(24)20(3)33-25)28(30)26(22)29(31)32-16-15-21-10-8-6-9-11-21/h6,8-11,17-18,23-24,30H,3-5,7,12-16H2,1-2H3/t23-,24+/m0/s1.

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

2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate is sourced from PubChem (CID 118465383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).