(1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one

C28H34O4 — CID 143531197

About (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one

(1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one (PubChem CID 143531197) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one.

Molecular Properties

• Compound Name: (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one
• PubChem CID: 143531197
• Molecular Formula: C28H34O4
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.25
• IUPAC Name: (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one
• SMILES: C#CCCCC1C2CCC3=CC(=O)CCC3=C2[C@H](c2ccc(OC)cc2)OC[C@]1(C)CO
• InChI: InChI=1S/C28H34O4/c1-4-5-6-7-25-24-14-10-20-16-21(30)11-15-23(20)26(24)27(32-18-28(25,2)17-29)19-8-12-22(31-3)13-9-19/h1,8-9,12-13,16,24-25,27,29H,5-7,10-11,14-15,17-18H2,2-3H3/t24?,25?,27-,28-/m0/s1
• InChIKey: PGBYSANUCJYXLP-ININXCKQSA-N
• XLogP: 5.18
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.18
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one?

The IUPAC name of (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one (CID 143531197) is (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one.

What is the SMILES notation for (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one?

The canonical SMILES for (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one is C#CCCCC1C2CCC3=CC(=O)CCC3=C2[C@H](c2ccc(OC)cc2)OC[C@]1(C)CO.

What is the InChIKey of (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one?

The InChIKey is PGBYSANUCJYXLP-ININXCKQSA-N. The full InChI is InChI=1S/C28H34O4/c1-4-5-6-7-25-24-14-10-20-16-21(30)11-15-23(20)26(24)27(32-18-28(25,2)17-29)19-8-12-22(31-3)13-9-19/h1,8-9,12-13,16,24-25,27,29H,5-7,10-11,14-15,17-18H2,2-3H3/t24?,25?,27-,28-/m0/s1.

What are the key properties of (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one?

(1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one has a molecular weight of 434.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-4-(hydroxymethyl)-1-(4-methoxyphenyl)-4-methyl-5-pent-4-ynyl-1,3,5,5a,6,7,10,11-octahydrobenzo[i][2]benzoxepin-9-one is sourced from PubChem (CID 143531197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).