2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene

C48H62O6 — CID 164911900

IUPAC2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene
SMILESC=C(C)CO[C@H](Cc1cccc(-c2c(C)cc(C)cc2C)c1OCOCC)[C@@H](Cc1cccc(-c2c(C)cc(C)cc2C)c1OCOCC)OCC(=C)C
InChIInChI=1S/C48H62O6/c1-13-49-29-53-47-39(17-15-19-41(47)45-35(9)21-33(7)22-36(45)10)25-43(51-27-31(3)4)44(52-28-32(5)6)26-40-18-16-20-42(48(40)54-30-50-14-2)46-37(11)23-34(8)24-38(46)12/h15-24,43-44H,3,5,13-14,25-30H2,1-2,4,6-12H3/t43-,44-/m1/s1
InChIKeyCYSTXMDWZDNWOH-NDOUMJCMSA-N
MW735.02 g/mol
LogP11.32
Rot. Bonds21

About 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene

2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene (PubChem CID 164911900) has the molecular formula C48H62O6 and a molecular weight of 735.02 g/mol. Its IUPAC name is 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene
PubChem CID164911900
Molecular FormulaC48H62O6
Molecular Weight735.02 g/mol
Exact Mass734.45
IUPAC Name2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene
SMILESC=C(C)CO[C@H](Cc1cccc(-c2c(C)cc(C)cc2C)c1OCOCC)[C@@H](Cc1cccc(-c2c(C)cc(C)cc2C)c1OCOCC)OCC(=C)C
InChIInChI=1S/C48H62O6/c1-13-49-29-53-47-39(17-15-19-41(47)45-35(9)21-33(7)22-36(45)10)25-43(51-27-31(3)4)44(52-28-32(5)6)26-40-18-16-20-42(48(40)54-30-50-14-2)46-37(11)23-34(8)24-38(46)12/h15-24,43-44H,3,5,13-14,25-30H2,1-2,4,6-12H3/t43-,44-/m1/s1
InChIKeyCYSTXMDWZDNWOH-NDOUMJCMSA-N
XLogP11.32
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.02
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-di(propan-2-yloxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
CID 164911986
2-(ethoxymethoxy)-3-(2-methylpropyl)phenol
CID 11345115
2-[(2R,3R)-4-[2-hydroxy-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(phenylmethoxy)butyl]-6-(2,4,6-trimethylphenyl)phenol
CID 164911922
1,4-bis[2-(ethoxymethoxy)-3-iodophenyl]butane-2,3-diol
CID 172834357
2-ethyl-6-(2,4,6-trimethylphenyl)phenol
CID 132576602
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
2-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137
2-(2,6-diethylphenyl)-1,3,5-trimethylbenzene
CID 91665787
CID 134905872
CID 134905872
CID 137158148
CID 137158148
N-[[2-(2,4,6-trimethylphenyl)phenyl]methyl]ethanamine
CID 54910365
3-[2,6-dimethyl-4-(2-methylprop-2-enoxy)phenyl]-2-methylbenzaldehyde
CID 59544220

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene (CID 164911900) is 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene is C=C(C)CO[C@H](Cc1cccc(-c2c(C)cc(C)cc2C)c1OCOCC)[C@@H](Cc1cccc(-c2c(C)cc(C)cc2C)c1OCOCC)OCC(=C)C.
What is the InChIKey of 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene?
The InChIKey is CYSTXMDWZDNWOH-NDOUMJCMSA-N. The full InChI is InChI=1S/C48H62O6/c1-13-49-29-53-47-39(17-15-19-41(47)45-35(9)21-33(7)22-36(45)10)25-43(51-27-31(3)4)44(52-28-32(5)6)26-40-18-16-20-42(48(40)54-30-50-14-2)46-37(11)23-34(8)24-38(46)12/h15-24,43-44H,3,5,13-14,25-30H2,1-2,4,6-12H3/t43-,44-/m1/s1.
What are the key properties of 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene?
2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene has a molecular weight of 735.02 g/mol, XLogP of 11.32, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethoxymethoxy)-3-[(2R,3R)-4-[2-(ethoxymethoxy)-3-(2,4,6-trimethylphenyl)phenyl]-2,3-bis(2-methylprop-2-enoxy)butyl]phenyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 164911900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).