6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol

C10H18O4 — CID 14589119

IUPAC6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
SMILESCC(C)C1C(O)C=C(CO)C(O)C1O
InChIInChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3
InChIKeyWJFMGTPPWYRFKM-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.73
Rot. Bonds2

About 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol

6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol (PubChem CID 14589119) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
PubChem CID14589119
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol
SMILESCC(C)C1C(O)C=C(CO)C(O)C1O
InChIInChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3
InChIKeyWJFMGTPPWYRFKM-UHFFFAOYSA-N
XLogP-0.73
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
CID 76900348
(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
CID 134812744
(4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 51537164
5-tert-butyl-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
CID 58051548
[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate
CID 102366303
(3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 143936283
(1S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 58960835
[(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate
CID 102366300
(1S,2S,3S,6R)-6-(ethylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 154572784
(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
CID 166679986
5-(hydroxymethyl)-1-methyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-ol
CID 163113772
(2R,3S,4R,5S)-6-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]hexane-1,2,3,4,5-pentol
CID 13076039

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol?
The IUPAC name of 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol (CID 14589119) is 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol?
The canonical SMILES for 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol is CC(C)C1C(O)C=C(CO)C(O)C1O.
What is the InChIKey of 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol?
The InChIKey is WJFMGTPPWYRFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-14H,4H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol?
6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol has a molecular weight of 202.25 g/mol, XLogP of -0.73, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-propan-2-ylcyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 14589119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).