(2S,3S)-2-propan-2-yloxypentane-1,3-diol

C8H18O3 — CID 58078764

IUPAC(2S,3S)-2-propan-2-yloxypentane-1,3-diol
SMILESCC[C@H](O)[C@H](CO)OC(C)C
InChIInChI=1S/C8H18O3/c1-4-7(10)8(5-9)11-6(2)3/h6-10H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyYJIFHWBSHWNISN-YUMQZZPRSA-N
MW162.23 g/mol
LogP0.54
Rot. Bonds5

About (2S,3S)-2-propan-2-yloxypentane-1,3-diol

(2S,3S)-2-propan-2-yloxypentane-1,3-diol (PubChem CID 58078764) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is (2S,3S)-2-propan-2-yloxypentane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-2-propan-2-yloxypentane-1,3-diol
PubChem CID58078764
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name(2S,3S)-2-propan-2-yloxypentane-1,3-diol
SMILESCC[C@H](O)[C@H](CO)OC(C)C
InChIInChI=1S/C8H18O3/c1-4-7(10)8(5-9)11-6(2)3/h6-10H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyYJIFHWBSHWNISN-YUMQZZPRSA-N
XLogP0.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-propan-2-yloxypentane-1,2,3,5-tetrol
CID 88926803
3-(1,2-dihydroxypentan-3-yloxy)pentane-1,2-diol
CID 57312737
[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate
CID 58078761
ethanol;1-propan-2-yloxyethanol
CID 87638042
pentane-1,2,3-triol
CID 547785
(2S,3S)-pentane-1,2,3-triol
CID 11636797
(2S)-3-[(2S)-1-aminopropan-2-yl]oxybutane-1,2,4-triol
CID 89276164
(2R,3R)-3-propan-2-ylperoxybutane-1,2,4-triol
CID 174720199
(2S)-2-propan-2-ylpentane-1,3-diol
CID 59911349
2,3-dimethylhexane-1,4-diol
CID 57128275
4-propan-2-yloxy-2-(1-propan-2-yloxyethyl)hexane-1,5-diol
CID 139459670
1-hydroxypropyl(trimethyl)phosphanium
CID 175448863

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-propan-2-yloxypentane-1,3-diol?
The IUPAC name of (2S,3S)-2-propan-2-yloxypentane-1,3-diol (CID 58078764) is (2S,3S)-2-propan-2-yloxypentane-1,3-diol.
What is the SMILES notation for (2S,3S)-2-propan-2-yloxypentane-1,3-diol?
The canonical SMILES for (2S,3S)-2-propan-2-yloxypentane-1,3-diol is CC[C@H](O)[C@H](CO)OC(C)C.
What is the InChIKey of (2S,3S)-2-propan-2-yloxypentane-1,3-diol?
The InChIKey is YJIFHWBSHWNISN-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H18O3/c1-4-7(10)8(5-9)11-6(2)3/h6-10H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-propan-2-yloxypentane-1,3-diol?
(2S,3S)-2-propan-2-yloxypentane-1,3-diol has a molecular weight of 162.23 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-propan-2-yloxypentane-1,3-diol is sourced from PubChem (CID 58078764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).