2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol

C12H24O3 — CID 155621771

IUPAC2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol
SMILESCC1COC[C@@H](C(C)(C)O)C1C(C)(C)O
InChIInChI=1S/C12H24O3/c1-8-6-15-7-9(11(2,3)13)10(8)12(4,5)14/h8-10,13-14H,6-7H2,1-5H3/t8?,9-,10?/m1/s1
InChIKeyFXRDEGBLALAXFS-HWOCKDDLSA-N
MW216.32 g/mol
LogP1.43
Rot. Bonds2

About 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol

2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol (PubChem CID 155621771) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol
PubChem CID155621771
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol
SMILESCC1COC[C@@H](C(C)(C)O)C1C(C)(C)O
InChIInChI=1S/C12H24O3/c1-8-6-15-7-9(11(2,3)13)10(8)12(4,5)14/h8-10,13-14H,6-7H2,1-5H3/t8?,9-,10?/m1/s1
InChIKeyFXRDEGBLALAXFS-HWOCKDDLSA-N
XLogP1.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-2-(2-hydroxypropan-2-yl)-3-methylcyclohexyl]propan-2-ol
CID 155621775
(3S,4R)-3-tert-butyl-4-methyloxolane
CID 158572842
3-tert-butyl-4-methyloxolane
CID 118688492
2-[(1S,2S)-2-methylcyclopropyl]propan-2-ol
CID 167340222
(3S,4R)-3,4-dimethyloxolane;ethane;methanol
CID 166485181
2-(2-hydroxypropan-2-yl)-5-methylcyclohexane-1,4-diol
CID 85106753
3-methyloxetane;oxetan-3-ol
CID 159981362
(1R,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1R,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2R,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol;(1S,2S,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
CID 167591584
(3R)-3,4-dimethyloxolane;ethene
CID 145261700
(4-methyloxolan-3-yl)methanol
CID 53402099
[(3R,4S)-4-methyloxolan-3-yl]methanol
CID 95165244
2-[2-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 139609797

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol?
The IUPAC name of 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol (CID 155621771) is 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol?
The canonical SMILES for 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol is CC1COC[C@@H](C(C)(C)O)C1C(C)(C)O.
What is the InChIKey of 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol?
The InChIKey is FXRDEGBLALAXFS-HWOCKDDLSA-N. The full InChI is InChI=1S/C12H24O3/c1-8-6-15-7-9(11(2,3)13)10(8)12(4,5)14/h8-10,13-14H,6-7H2,1-5H3/t8?,9-,10?/m1/s1.
What are the key properties of 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol?
2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol has a molecular weight of 216.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(2-hydroxypropan-2-yl)-5-methyloxan-3-yl]propan-2-ol is sourced from PubChem (CID 155621771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).