(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

C31H46O4 — CID 69333540

IUPAC(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(=CC(O)(CC)CC)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C
InChIInChI=1S/C31H46O4/c1-8-24(19-30(34,9-2)10-3)28-15-13-25(17-22(28)6)31(11-4,12-5)26-14-16-29(23(7)18-26)35-21-27(33)20-32/h13-19,27,32-34H,8-12,20-21H2,1-7H3/t27-/m0/s1
InChIKeyGNTCCUGSUYGULY-MHZLTWQESA-N
MW482.71 g/mol
LogP6.49
Rot. Bonds13

About (2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol

(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 69333540) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
PubChem CID69333540
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCCC(=CC(O)(CC)CC)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C
InChIInChI=1S/C31H46O4/c1-8-24(19-30(34,9-2)10-3)28-15-13-25(17-22(28)6)31(11-4,12-5)26-14-16-29(23(7)18-26)35-21-27(33)20-32/h13-19,27,32-34H,8-12,20-21H2,1-7H3/t27-/m0/s1
InChIKeyGNTCCUGSUYGULY-MHZLTWQESA-N
XLogP6.49
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
(4S)-5-[4-[3-[4-[(E)-4-ethyl-4-hydroxyhex-2-en-2-yl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-hydroxypentanoic acid
CID 58598451
(2S)-3-[4-[3-[4-(3-hydroxy-3-methylbut-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 57433028
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-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334359
(2S)-3-[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 58598395
2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 155566184
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758
(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
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The IUPAC name of (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) is (2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is CCC(=CC(O)(CC)CC)c1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CO)c(C)c2)cc1C.
What is the InChIKey of (2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
The InChIKey is GNTCCUGSUYGULY-MHZLTWQESA-N. The full InChI is InChI=1S/C31H46O4/c1-8-24(19-30(34,9-2)10-3)28-15-13-25(17-22(28)6)31(11-4,12-5)26-14-16-29(23(7)18-26)35-21-27(33)20-32/h13-19,27,32-34H,8-12,20-21H2,1-7H3/t27-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol?
(2S)-3-[4-[3-[4-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 482.71 g/mol, XLogP of 6.49, 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-(5-ethyl-5-hydroxyhept-3-en-3-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 69333540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).