2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane

C82H106O5 — CID 91479055

IUPAC2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane
SMILESCCCC(C)(C)c1cc(C(C)(CC)c2ccc(CC3CO3)cc2)cc(Cc2cc(C(C)(CC)c3ccc(CC4CO4)cc3)cc(Cc3cc(C(C)(CC)c4ccc(CC5CO5)cc4)cc(CC(C)(CC)CC)c3CC3CO3)c2CC2CC2)c1CC1CO1
InChIInChI=1S/C82H106O5/c1-13-33-78(7,8)77-45-68(82(12,18-6)65-31-25-56(26-32-65)36-71-51-85-71)43-61(76(77)47-73-53-87-73)39-59-41-66(80(10,16-4)63-27-21-54(22-28-63)34-69-49-83-69)40-58(74(59)37-57-19-20-57)38-60-42-67(44-62(48-79(9,14-2)15-3)75(60)46-72-52-86-72)81(11,17-5)64-29-23-55(24-30-64)35-70-50-84-70/h21-32,40-45,57,69-73H,13-20,33-39,46-53H2,1-12H3
InChIKeyCJDNOKHCMNMRQQ-UHFFFAOYSA-N
MW1171.74 g/mol
LogP18.12
Rot. Bonds32

About 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane

2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane (PubChem CID 91479055) has the molecular formula C82H106O5 and a molecular weight of 1171.74 g/mol. Its IUPAC name is 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane
PubChem CID91479055
Molecular FormulaC82H106O5
Molecular Weight1171.74 g/mol
Exact Mass1170.80
IUPAC Name2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane
SMILESCCCC(C)(C)c1cc(C(C)(CC)c2ccc(CC3CO3)cc2)cc(Cc2cc(C(C)(CC)c3ccc(CC4CO4)cc3)cc(Cc3cc(C(C)(CC)c4ccc(CC5CO5)cc4)cc(CC(C)(CC)CC)c3CC3CO3)c2CC2CC2)c1CC1CO1
InChIInChI=1S/C82H106O5/c1-13-33-78(7,8)77-45-68(82(12,18-6)65-31-25-56(26-32-65)36-71-51-85-71)43-61(76(77)47-73-53-87-73)39-59-41-66(80(10,16-4)63-27-21-54(22-28-63)34-69-49-83-69)40-58(74(59)37-57-19-20-57)38-60-42-67(44-62(48-79(9,14-2)15-3)75(60)46-72-52-86-72)81(11,17-5)64-29-23-55(24-30-64)35-70-50-84-70/h21-32,40-45,57,69-73H,13-20,33-39,46-53H2,1-12H3
InChIKeyCJDNOKHCMNMRQQ-UHFFFAOYSA-N
XLogP18.12
TPSA62.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.74
LogP ≤ 518.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane (CID 91479055) is 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane is CCCC(C)(C)c1cc(C(C)(CC)c2ccc(CC3CO3)cc2)cc(Cc2cc(C(C)(CC)c3ccc(CC4CO4)cc3)cc(Cc3cc(C(C)(CC)c4ccc(CC5CO5)cc4)cc(CC(C)(CC)CC)c3CC3CO3)c2CC2CC2)c1CC1CO1.
What is the InChIKey of 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane?
The InChIKey is CJDNOKHCMNMRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H106O5/c1-13-33-78(7,8)77-45-68(82(12,18-6)65-31-25-56(26-32-65)36-71-51-85-71)43-61(76(77)47-73-53-87-73)39-59-41-66(80(10,16-4)63-27-21-54(22-28-63)34-69-49-83-69)40-58(74(59)37-57-19-20-57)38-60-42-67(44-62(48-79(9,14-2)15-3)75(60)46-72-52-86-72)81(11,17-5)64-29-23-55(24-30-64)35-70-50-84-70/h21-32,40-45,57,69-73H,13-20,33-39,46-53H2,1-12H3.
What are the key properties of 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane?
2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane has a molecular weight of 1171.74 g/mol, XLogP of 18.12, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(cyclopropylmethyl)-3-[[3-(2-ethyl-2-methylbutyl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]-5-[[3-(2-methylpentan-2-yl)-2-(oxiran-2-ylmethyl)-5-[2-[4-(oxiran-2-ylmethyl)phenyl]butan-2-yl]phenyl]methyl]phenyl]butan-2-yl]phenyl]methyl]oxirane is sourced from PubChem (CID 91479055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).