(4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol

C46H58O7 — CID 122549707

About (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol

(4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol (PubChem CID 122549707) has the molecular formula C46H58O7 and a molecular weight of 722.96 g/mol. Its IUPAC name is (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol.

Molecular Properties

• Compound Name: (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol
• PubChem CID: 122549707
• Molecular Formula: C46H58O7
• Molecular Weight: 722.96 g/mol
• Exact Mass: 722.42
• IUPAC Name: (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol
• SMILES: CC[C@@](C)(CC(O)COc1ccc(C(C)(C)c2ccc(OC(C)(C)CC3CO3)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
• InChI: InChI=1S/C46H58O7/c1-9-46(8,53-40-24-16-35(17-25-40)45(6,7)33-12-20-38(21-13-33)49-30-42-31-51-42)26-36(47)28-48-37-18-10-32(11-19-37)44(4,5)34-14-22-39(23-15-34)52-43(2,3)27-41-29-50-41/h10-25,36,41-42,47H,9,26-31H2,1-8H3/t36?,41?,42?,46-/m0/s1
• InChIKey: RVMWFDKRIBOTFQ-MDBHWBFKSA-N
• XLogP: 9.44
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.96
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol?

The IUPAC name of (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol (CID 122549707) is (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol.

What is the SMILES notation for (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol?

The canonical SMILES for (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol is CC[C@@](C)(CC(O)COc1ccc(C(C)(C)c2ccc(OC(C)(C)CC3CO3)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1.

What is the InChIKey of (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol?

The InChIKey is RVMWFDKRIBOTFQ-MDBHWBFKSA-N. The full InChI is InChI=1S/C46H58O7/c1-9-46(8,53-40-24-16-35(17-25-40)45(6,7)33-12-20-38(21-13-33)49-30-42-31-51-42)26-36(47)28-48-37-18-10-32(11-19-37)44(4,5)34-14-22-39(23-15-34)52-43(2,3)27-41-29-50-41/h10-25,36,41-42,47H,9,26-31H2,1-8H3/t36?,41?,42?,46-/m0/s1.

What are the key properties of (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol?

(4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol has a molecular weight of 722.96 g/mol, XLogP of 9.44, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol is sourced from PubChem (CID 122549707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).