(2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

C34H48O5 — CID 52944485

IUPAC(2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(CC)(c1ccc(OCC(O)C23CC4CC(CC(C4)C2)C3)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIInChI=1S/C34H48O5/c1-5-34(6-2,27-7-9-30(22(3)11-27)38-20-29(36)19-35)28-8-10-31(23(4)12-28)39-21-32(37)33-16-24-13-25(17-33)15-26(14-24)18-33/h7-12,24-26,29,32,35-37H,5-6,13-21H2,1-4H3/t24?,25?,26?,29-,32?,33?/m0/s1
InChIKeyLFDRJKXFIQIZAJ-NYSRCZRDSA-N
MW536.75 g/mol
LogP6.10
Rot. Bonds12

About (2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

(2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 52944485) has the molecular formula C34H48O5 and a molecular weight of 536.75 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
PubChem CID52944485
Molecular FormulaC34H48O5
Molecular Weight536.75 g/mol
Exact Mass536.35
IUPAC Name(2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(CC)(c1ccc(OCC(O)C23CC4CC(CC(C4)C2)C3)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIInChI=1S/C34H48O5/c1-5-34(6-2,27-7-9-30(22(3)11-27)38-20-29(36)19-35)28-8-10-31(23(4)12-28)39-21-32(37)33-16-24-13-25(17-33)15-26(14-24)18-33/h7-12,24-26,29,32,35-37H,5-6,13-21H2,1-4H3/t24?,25?,26?,29-,32?,33?/m0/s1
InChIKeyLFDRJKXFIQIZAJ-NYSRCZRDSA-N
XLogP6.10
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 56.10
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-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (CID 52944485) is (2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCC(CC)(c1ccc(OCC(O)C23CC4CC(CC(C4)C2)C3)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1.
What is the InChIKey of (2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The InChIKey is LFDRJKXFIQIZAJ-NYSRCZRDSA-N. The full InChI is InChI=1S/C34H48O5/c1-5-34(6-2,27-7-9-30(22(3)11-27)38-20-29(36)19-35)28-8-10-31(23(4)12-28)39-21-32(37)33-16-24-13-25(17-33)15-26(14-24)18-33/h7-12,24-26,29,32,35-37H,5-6,13-21H2,1-4H3/t24?,25?,26?,29-,32?,33?/m0/s1.
What are the key properties of (2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
(2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 536.75 g/mol, XLogP of 6.10, 12 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-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 52944485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).