(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

C28H42O5 — CID 24936209

IUPAC(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIInChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1
InChIKeyAIKLCYAFOOBGEV-OZXSUGGESA-N
MW458.64 g/mol
LogP4.93
Rot. Bonds11

About (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 24936209) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
PubChem CID24936209
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIInChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1
InChIKeyAIKLCYAFOOBGEV-OZXSUGGESA-N
XLogP4.93
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (CID 24936209) is (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1.
What is the InChIKey of (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The InChIKey is AIKLCYAFOOBGEV-OZXSUGGESA-N. The full InChI is InChI=1S/C28H42O5/c1-8-28(9-2,21-10-12-24(19(3)14-21)32-17-23(30)16-29)22-11-13-25(20(4)15-22)33-18-26(31)27(5,6)7/h10-15,23,26,29-31H,8-9,16-18H2,1-7H3/t23-,26-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 458.64 g/mol, XLogP of 4.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 24936209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).