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

C30H46O4 — CID 58598395

IUPAC(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(O)(CC)CC(C)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C
InChIInChI=1S/C30H46O4/c1-8-29(33,9-2)18-23(7)27-14-12-24(16-21(27)5)30(10-3,11-4)25-13-15-28(22(6)17-25)34-20-26(32)19-31/h12-17,23,26,31-33H,8-11,18-20H2,1-7H3/t23?,26-/m0/s1
InChIKeyLHMXTJNJPPEWGZ-NASUQTAISA-N
MW470.69 g/mol
LogP6.19
Rot. Bonds13

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

(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 58598395) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
PubChem CID58598395
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(O)(CC)CC(C)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C
InChIInChI=1S/C30H46O4/c1-8-29(33,9-2)18-23(7)27-14-12-24(16-21(27)5)30(10-3,11-4)25-13-15-28(22(6)17-25)34-20-26(32)19-31/h12-17,23,26,31-33H,8-11,18-20H2,1-7H3/t23?,26-/m0/s1
InChIKeyLHMXTJNJPPEWGZ-NASUQTAISA-N
XLogP6.19
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[4-[3-[4-(3-hydroxy-3-methylbut-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 57433028
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 58598544
1-chloro-3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propan-2-one
CID 102133626
3-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 87788090
3-[4-[3-[4-(4-ethyl-4-hydroxyhex-2-en-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334847
(2S)-3-[4-[3-[4-[(Z)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334841
(2S)-3-[4-[3-[4-[(2S)-2-hydroxy-3-methyl-3-octoxybutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 102313546
2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 155566184
(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69333540
3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334359
(2S)-3-[4-[3-[4-(3-ethyl-3-hydroxypentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol;methyl 3-[4-[3-[4-[(2S)-2,3-dihydroxypropoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 160590316
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (CID 58598395) is (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCC(O)(CC)CC(C)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C.
What is the InChIKey of (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The InChIKey is LHMXTJNJPPEWGZ-NASUQTAISA-N. The full InChI is InChI=1S/C30H46O4/c1-8-29(33,9-2)18-23(7)27-14-12-24(16-21(27)5)30(10-3,11-4)25-13-15-28(22(6)17-25)34-20-26(32)19-31/h12-17,23,26,31-33H,8-11,18-20H2,1-7H3/t23?,26-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 470.69 g/mol, XLogP of 6.19, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 58598395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).