(2S)-2-phenylmethoxyhenicosane-1,3-diol

C28H50O3 — CID 70526440

IUPAC(2S)-2-phenylmethoxyhenicosane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)[C@H](CO)OCc1ccccc1
InChIInChI=1S/C28H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)28(24-29)31-25-26-21-18-17-19-22-26/h17-19,21-22,27-30H,2-16,20,23-25H2,1H3/t27?,28-/m0/s1
InChIKeyVBQLQQXLJGNSAE-CPRJBALCSA-N
MW434.71 g/mol
LogP7.58
Rot. Bonds22

About (2S)-2-phenylmethoxyhenicosane-1,3-diol

(2S)-2-phenylmethoxyhenicosane-1,3-diol (PubChem CID 70526440) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is (2S)-2-phenylmethoxyhenicosane-1,3-diol.

Molecular Properties

Compound Name(2S)-2-phenylmethoxyhenicosane-1,3-diol
PubChem CID70526440
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name(2S)-2-phenylmethoxyhenicosane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)[C@H](CO)OCc1ccccc1
InChIInChI=1S/C28H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)28(24-29)31-25-26-21-18-17-19-22-26/h17-19,21-22,27-30H,2-16,20,23-25H2,1H3/t27?,28-/m0/s1
InChIKeyVBQLQQXLJGNSAE-CPRJBALCSA-N
XLogP7.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
1-phenylmethoxydecan-1-ol
CID 152749890
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
barium(2+);bis(5-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300082
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
4-phenylmethoxynonadecan-1-ol
CID 15735676
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(4S,5S)-5-phenylmethoxy-1-(2-propan-2-yl-1,3-dithiolan-2-yl)pentadecan-4-ol
CID 134938128
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenylmethoxyhenicosane-1,3-diol?
The IUPAC name of (2S)-2-phenylmethoxyhenicosane-1,3-diol (CID 70526440) is (2S)-2-phenylmethoxyhenicosane-1,3-diol.
What is the SMILES notation for (2S)-2-phenylmethoxyhenicosane-1,3-diol?
The canonical SMILES for (2S)-2-phenylmethoxyhenicosane-1,3-diol is CCCCCCCCCCCCCCCCCCC(O)[C@H](CO)OCc1ccccc1.
What is the InChIKey of (2S)-2-phenylmethoxyhenicosane-1,3-diol?
The InChIKey is VBQLQQXLJGNSAE-CPRJBALCSA-N. The full InChI is InChI=1S/C28H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)28(24-29)31-25-26-21-18-17-19-22-26/h17-19,21-22,27-30H,2-16,20,23-25H2,1H3/t27?,28-/m0/s1.
What are the key properties of (2S)-2-phenylmethoxyhenicosane-1,3-diol?
(2S)-2-phenylmethoxyhenicosane-1,3-diol has a molecular weight of 434.71 g/mol, XLogP of 7.58, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenylmethoxyhenicosane-1,3-diol is sourced from PubChem (CID 70526440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).