adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane

C99H138O12 — CID 158839335

About adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane

adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane (PubChem CID 158839335) has the molecular formula C99H138O12 and a molecular weight of 1520.18 g/mol. Its IUPAC name is adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane
• PubChem CID: 158839335
• Molecular Formula: C99H138O12
• Molecular Weight: 1520.18 g/mol
• Exact Mass: 1519.02
• IUPAC Name: adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane
• SMILES: C1C2CC3CC1CC(C2)C3.CC.CC.CC.CC.CC.CC.CC.CC(c1ccccc1)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC1(C)CC(c2ccc(OCC3CO3)cc2)(c2ccc(OCC3CO3)cc2)c2ccccc21.Cc1ccc(OCC2CO2)cc1.Cc1ccc(OCC2CO2)cc1
• InChI: InChI=1S/C29H30O4.C26H26O4.2C10H12O2.C10H16.7C2H6/c1-28(2)19-29(27-6-4-3-5-26(27)28,20-7-11-22(12-8-20)30-15-24-17-32-24)21-9-13-23(14-10-21)31-16-25-18-33-25;1-26(19-5-3-2-4-6-19,20-7-11-22(12-8-20)27-15-24-17-29-24)21-9-13-23(14-10-21)28-16-25-18-30-25;2*1-8-2-4-9(5-3-8)11-6-10-7-12-10;1-7-2-9-4-8(1)5-10(3-7)6-9;7*1-2/h3-14,24-25H,15-19H2,1-2H3;2-14,24-25H,15-18H2,1H3;2*2-5,10H,6-7H2,1H3;7-10H,1-6H2;7*1-2H3
• InChIKey: IYAPRADPKSWAES-UHFFFAOYSA-N
• XLogP: 23.41
• TPSA: 130.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.18
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane?

The IUPAC name of adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane (CID 158839335) is adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane.

What is the SMILES notation for adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane?

The canonical SMILES for adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane is C1C2CC3CC1CC(C2)C3.CC.CC.CC.CC.CC.CC.CC.CC(c1ccccc1)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC1(C)CC(c2ccc(OCC3CO3)cc2)(c2ccc(OCC3CO3)cc2)c2ccccc21.Cc1ccc(OCC2CO2)cc1.Cc1ccc(OCC2CO2)cc1.

What is the InChIKey of adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane?

The InChIKey is IYAPRADPKSWAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4.C26H26O4.2C10H12O2.C10H16.7C2H6/c1-28(2)19-29(27-6-4-3-5-26(27)28,20-7-11-22(12-8-20)30-15-24-17-32-24)21-9-13-23(14-10-21)31-16-25-18-33-25;1-26(19-5-3-2-4-6-19,20-7-11-22(12-8-20)27-15-24-17-29-24)21-9-13-23(14-10-21)28-16-25-18-30-25;2*1-8-2-4-9(5-3-8)11-6-10-7-12-10;1-7-2-9-4-8(1)5-10(3-7)6-9;7*1-2/h3-14,24-25H,15-19H2,1-2H3;2-14,24-25H,15-18H2,1H3;2*2-5,10H,6-7H2,1H3;7-10H,1-6H2;7*1-2H3.

What are the key properties of adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane?

adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane has a molecular weight of 1520.18 g/mol, XLogP of 23.41, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for adamantane;2-[[4-[3,3-dimethyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-inden-1-yl]phenoxy]methyl]oxirane;ethane;bis(2-[(4-methylphenoxy)methyl]oxirane);2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 158839335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).