[methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate

C24H33O6P — CID 155575857

About [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate

[methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate (PubChem CID 155575857) has the molecular formula C24H33O6P and a molecular weight of 448.50 g/mol. Its IUPAC name is [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate.

Molecular Properties

• Compound Name: [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate
• PubChem CID: 155575857
• Molecular Formula: C24H33O6P
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20
• IUPAC Name: [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate
• SMILES: C=C1Oc2cc(CCCCC)cc(OP(C)(=O)OCOC(C)=O)c2C2C=C(C)CCC12
• InChI: InChI=1S/C24H33O6P/c1-6-7-8-9-19-13-22-24(21-12-16(2)10-11-20(21)17(3)29-22)23(14-19)30-31(5,26)28-15-27-18(4)25/h12-14,20-21H,3,6-11,15H2,1-2,4-5H3
• InChIKey: ZPFZXHLPLQOBFR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate?

The IUPAC name of [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate (CID 155575857) is [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate.

What is the SMILES notation for [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate?

The canonical SMILES for [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate is C=C1Oc2cc(CCCCC)cc(OP(C)(=O)OCOC(C)=O)c2C2C=C(C)CCC12.

What is the InChIKey of [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate?

The InChIKey is ZPFZXHLPLQOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O6P/c1-6-7-8-9-19-13-22-24(21-12-16(2)10-11-20(21)17(3)29-22)23(14-19)30-31(5,26)28-15-27-18(4)25/h12-14,20-21H,3,6-11,15H2,1-2,4-5H3.

What are the key properties of [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate?

[methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate has a molecular weight of 448.50 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate is sourced from PubChem (CID 155575857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).