(1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol

C9H16O3 — CID 101333945

IUPAC(1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol
SMILESCC(C)(C)O[C@H]1C=C[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O3/c1-9(2,3)12-7-5-4-6(10)8(7)11/h4-8,10-11H,1-3H3/t6-,7+,8+/m1/s1
InChIKeyLHNRSUIOHIGZNX-CSMHCCOUSA-N
MW172.22 g/mol
LogP0.46
Rot. Bonds1

About (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol

(1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol (PubChem CID 101333945) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol
PubChem CID101333945
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol
SMILESCC(C)(C)O[C@H]1C=C[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H16O3/c1-9(2,3)12-7-5-4-6(10)8(7)11/h4-8,10-11H,1-3H3/t6-,7+,8+/m1/s1
InChIKeyLHNRSUIOHIGZNX-CSMHCCOUSA-N
XLogP0.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methoxycyclohex-4-ene-1,2,3-triol
CID 85238693
(1S,2R,3R,4R)-cyclohex-5-ene-1,2,3,4-tetrol
CID 10057625
[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
4-[(2-methylpropan-2-yl)oxy]bicyclo[3.2.1]oct-2-ene
CID 558067
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 11128106
(1R,2S,3R,4R)-4-[(2-methylpropan-2-yl)oxy]cyclohexane-1,2,3-triol
CID 118186347
(1R,2R,3R,6S)-6-[methyl-[(1S,4R,5R,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]amino]cyclohex-4-ene-1,2,3-triol
CID 71215418
cyclobut-3-ene-1,2-diol
CID 12513563
(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 101334341
(2R,5R)-5-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 121320949
(1R,2R,3S,4R)-3-aminocyclohex-5-ene-1,2,4-triol
CID 166449152

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol (CID 101333945) is (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol is CC(C)(C)O[C@H]1C=C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol?
The InChIKey is LHNRSUIOHIGZNX-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2,3)12-7-5-4-6(10)8(7)11/h4-8,10-11H,1-3H3/t6-,7+,8+/m1/s1.
What are the key properties of (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol?
(1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol has a molecular weight of 172.22 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-[(2-methylpropan-2-yl)oxy]cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 101333945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).