(3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol

C10H14O3 — CID 89323490

IUPAC(3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol
SMILESCC(CO)[C@H](OO)c1ccccc1
InChIInChI=1S/C10H14O3/c1-8(7-11)10(13-12)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8?,10-/m0/s1
InChIKeyVTYBTVLVCXXTOW-HTLJXXAVSA-N
MW182.22 g/mol
LogP1.85
Rot. Bonds4

About (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol

(3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol (PubChem CID 89323490) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol
PubChem CID89323490
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol
SMILESCC(CO)[C@H](OO)c1ccccc1
InChIInChI=1S/C10H14O3/c1-8(7-11)10(13-12)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8?,10-/m0/s1
InChIKeyVTYBTVLVCXXTOW-HTLJXXAVSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol
CID 129208683
2-methyl-3-(methylamino)-3-phenylpropan-1-ol
CID 64813233
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
ethane;(2S)-2-phenylpropan-1-ol
CID 142206535
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449
(2R,3S)-2-iodo-3-methoxy-3-phenylpropan-1-ol
CID 102517713
CID 87136222
CID 87136222
1,1-dihydroperoxypropan-2-ylbenzene
CID 135041472
1-methoxy-1-phenylbutan-2-ol
CID 116756893
(2R)-2-methoxy-2-phenylethanol
CID 6950345
cumene;hydroxy hypofluorite
CID 175445754

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol?
The IUPAC name of (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol (CID 89323490) is (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol.
What is the SMILES notation for (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol?
The canonical SMILES for (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol is CC(CO)[C@H](OO)c1ccccc1.
What is the InChIKey of (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol?
The InChIKey is VTYBTVLVCXXTOW-HTLJXXAVSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(7-11)10(13-12)9-5-3-2-4-6-9/h2-6,8,10-12H,7H2,1H3/t8?,10-/m0/s1.
What are the key properties of (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol?
(3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol has a molecular weight of 182.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol is sourced from PubChem (CID 89323490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).