(2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one

C30H40O5 — CID 177491474

About (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one

(2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one (PubChem CID 177491474) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one.

Molecular Properties

• Compound Name: (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one
• PubChem CID: 177491474
• Molecular Formula: C30H40O5
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.29
• IUPAC Name: (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one
• SMILES: CCCCC[C@H]1OC(=O)[C@H](C)C(OCc2ccc(OC)cc2)/C=C\CCC1OCc1ccccc1
• InChI: InChI=1S/C30H40O5/c1-4-5-7-16-29-28(34-21-24-12-8-6-9-13-24)15-11-10-14-27(23(2)30(31)35-29)33-22-25-17-19-26(32-3)20-18-25/h6,8-10,12-14,17-20,23,27-29H,4-5,7,11,15-16,21-22H2,1-3H3/b14-10-/t23-,27?,28?,29-/m1/s1
• InChIKey: CYELWCDAFGNUNE-CDWAOYBNSA-N
• XLogP: 6.64
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one?

The IUPAC name of (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one (CID 177491474) is (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one.

What is the SMILES notation for (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one?

The canonical SMILES for (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one is CCCCC[C@H]1OC(=O)[C@H](C)C(OCc2ccc(OC)cc2)/C=C\CCC1OCc1ccccc1.

What is the InChIKey of (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one?

The InChIKey is CYELWCDAFGNUNE-CDWAOYBNSA-N. The full InChI is InChI=1S/C30H40O5/c1-4-5-7-16-29-28(34-21-24-12-8-6-9-13-24)15-11-10-14-27(23(2)30(31)35-29)33-22-25-17-19-26(32-3)20-18-25/h6,8-10,12-14,17-20,23,27-29H,4-5,7,11,15-16,21-22H2,1-3H3/b14-10-/t23-,27?,28?,29-/m1/s1.

What are the key properties of (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one?

(2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one has a molecular weight of 480.65 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6Z,9R)-8-[(4-methoxyphenyl)methoxy]-9-methyl-2-pentyl-3-phenylmethoxy-2,3,4,5,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 177491474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).