(2S)-2-phenylmethoxypropane-1,1-diol

C10H14O3 — CID 141364024

IUPAC(2S)-2-phenylmethoxypropane-1,1-diol
SMILESC[C@H](OCc1ccccc1)C(O)O
InChIInChI=1S/C10H14O3/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-/m0/s1
InChIKeyHVLRTUJREKVWJK-QMMMGPOBSA-N
MW182.22 g/mol
LogP0.90
Rot. Bonds4

About (2S)-2-phenylmethoxypropane-1,1-diol

(2S)-2-phenylmethoxypropane-1,1-diol (PubChem CID 141364024) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2S)-2-phenylmethoxypropane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-phenylmethoxypropane-1,1-diol
PubChem CID141364024
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2S)-2-phenylmethoxypropane-1,1-diol
SMILESC[C@H](OCc1ccccc1)C(O)O
InChIInChI=1S/C10H14O3/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-/m0/s1
InChIKeyHVLRTUJREKVWJK-QMMMGPOBSA-N
XLogP0.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
fluorobenzene;2-methyl-4-phenylmethoxypentan-3-ol
CID 142400351
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
1-bromo-1-phenylmethoxypropan-2-ol
CID 67553340
2-amino-3-phenylmethoxybutan-1-ol;methane
CID 162219428
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenylmethoxypropane-1,1-diol?
The IUPAC name of (2S)-2-phenylmethoxypropane-1,1-diol (CID 141364024) is (2S)-2-phenylmethoxypropane-1,1-diol.
What is the SMILES notation for (2S)-2-phenylmethoxypropane-1,1-diol?
The canonical SMILES for (2S)-2-phenylmethoxypropane-1,1-diol is C[C@H](OCc1ccccc1)C(O)O.
What is the InChIKey of (2S)-2-phenylmethoxypropane-1,1-diol?
The InChIKey is HVLRTUJREKVWJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-phenylmethoxypropane-1,1-diol?
(2S)-2-phenylmethoxypropane-1,1-diol has a molecular weight of 182.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenylmethoxypropane-1,1-diol is sourced from PubChem (CID 141364024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).