(2S)-5-phenylmethoxypentane-1,2-diol

C12H18O3 — CID 11106627

IUPAC(2S)-5-phenylmethoxypentane-1,2-diol
SMILESOC[C@@H](O)CCCOCc1ccccc1
InChIInChI=1S/C12H18O3/c13-9-12(14)7-4-8-15-10-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-/m0/s1
InChIKeyMMYUNPNIYQEMJU-LBPRGKRZSA-N
MW210.27 g/mol
LogP1.34
Rot. Bonds7

About (2S)-5-phenylmethoxypentane-1,2-diol

(2S)-5-phenylmethoxypentane-1,2-diol (PubChem CID 11106627) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2S)-5-phenylmethoxypentane-1,2-diol.

Molecular Properties

Compound Name(2S)-5-phenylmethoxypentane-1,2-diol
PubChem CID11106627
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2S)-5-phenylmethoxypentane-1,2-diol
SMILESOC[C@@H](O)CCCOCc1ccccc1
InChIInChI=1S/C12H18O3/c13-9-12(14)7-4-8-15-10-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-/m0/s1
InChIKeyMMYUNPNIYQEMJU-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

Computed Properties (RDKit)

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

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Related Compounds

(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol
CID 130537045
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030

Frequently Asked Questions

What is the IUPAC name of (2S)-5-phenylmethoxypentane-1,2-diol?
The IUPAC name of (2S)-5-phenylmethoxypentane-1,2-diol (CID 11106627) is (2S)-5-phenylmethoxypentane-1,2-diol.
What is the SMILES notation for (2S)-5-phenylmethoxypentane-1,2-diol?
The canonical SMILES for (2S)-5-phenylmethoxypentane-1,2-diol is OC[C@@H](O)CCCOCc1ccccc1.
What is the InChIKey of (2S)-5-phenylmethoxypentane-1,2-diol?
The InChIKey is MMYUNPNIYQEMJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O3/c13-9-12(14)7-4-8-15-10-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-/m0/s1.
What are the key properties of (2S)-5-phenylmethoxypentane-1,2-diol?
(2S)-5-phenylmethoxypentane-1,2-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 (2S)-5-phenylmethoxypentane-1,2-diol is sourced from PubChem (CID 11106627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).