(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol

C13H18O3 — CID 163079449

IUPAC(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
SMILESC[C@H](CO)CCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18O3/c1-10(8-14)3-2-4-11-5-6-12-13(7-11)16-9-15-12/h5-7,10,14H,2-4,8-9H2,1H3/t10-/m0/s1
InChIKeyXTZCUMHDZXLQOU-JTQLQIEISA-N
MW222.28 g/mol
LogP2.37
Rot. Bonds5

About (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol

(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol (PubChem CID 163079449) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol.

Molecular Properties

Compound Name(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
PubChem CID163079449
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
SMILESC[C@H](CO)CCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18O3/c1-10(8-14)3-2-4-11-5-6-12-13(7-11)16-9-15-12/h5-7,10,14H,2-4,8-9H2,1H3/t10-/m0/s1
InChIKeyXTZCUMHDZXLQOU-JTQLQIEISA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
CID 20687152
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole
CID 142470151
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol?
The IUPAC name of (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol (CID 163079449) is (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol.
What is the SMILES notation for (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol?
The canonical SMILES for (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol is C[C@H](CO)CCCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol?
The InChIKey is XTZCUMHDZXLQOU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18O3/c1-10(8-14)3-2-4-11-5-6-12-13(7-11)16-9-15-12/h5-7,10,14H,2-4,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol?
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol has a molecular weight of 222.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol is sourced from PubChem (CID 163079449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).