(4S)-5-phenylmethoxypentane-1,4-diol

C12H18O3 — CID 13181690

IUPAC(4S)-5-phenylmethoxypentane-1,4-diol
SMILESOCCC[C@H](O)COCc1ccccc1
InChIInChI=1S/C12H18O3/c13-8-4-7-12(14)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-/m0/s1
InChIKeyJBTLFIIYVNDDEK-LBPRGKRZSA-N
MW210.27 g/mol
LogP1.34
Rot. Bonds7

About (4S)-5-phenylmethoxypentane-1,4-diol

(4S)-5-phenylmethoxypentane-1,4-diol (PubChem CID 13181690) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4S)-5-phenylmethoxypentane-1,4-diol.

Molecular Properties

Compound Name(4S)-5-phenylmethoxypentane-1,4-diol
PubChem CID13181690
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4S)-5-phenylmethoxypentane-1,4-diol
SMILESOCCC[C@H](O)COCc1ccccc1
InChIInChI=1S/C12H18O3/c13-8-4-7-12(14)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-/m0/s1
InChIKeyJBTLFIIYVNDDEK-LBPRGKRZSA-N
XLogP1.34
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
CID 172760983
CID 172760983
4-[[4-(2-hydroxy-3-phenylmethoxypropoxy)phenyl]methoxy]butane-1,3-diol
CID 138539275
1-phenylmethoxy-6-phenylsulfanylhexan-2-ol
CID 151451613
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2R)-4-methylsulfinyl-1-phenylmethoxybutan-2-ol
CID 14225951
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751

Frequently Asked Questions

What is the IUPAC name of (4S)-5-phenylmethoxypentane-1,4-diol?
The IUPAC name of (4S)-5-phenylmethoxypentane-1,4-diol (CID 13181690) is (4S)-5-phenylmethoxypentane-1,4-diol.
What is the SMILES notation for (4S)-5-phenylmethoxypentane-1,4-diol?
The canonical SMILES for (4S)-5-phenylmethoxypentane-1,4-diol is OCCC[C@H](O)COCc1ccccc1.
What is the InChIKey of (4S)-5-phenylmethoxypentane-1,4-diol?
The InChIKey is JBTLFIIYVNDDEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O3/c13-8-4-7-12(14)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-/m0/s1.
What are the key properties of (4S)-5-phenylmethoxypentane-1,4-diol?
(4S)-5-phenylmethoxypentane-1,4-diol has a molecular weight of 210.27 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-phenylmethoxypentane-1,4-diol is sourced from PubChem (CID 13181690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).