(1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol

C11H18O4 — CID 56654609

IUPAC(1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol
SMILESO[C@@H]1C=C(CCC2OCCO2)[C@H](O)CC1
InChIInChI=1S/C11H18O4/c12-9-2-3-10(13)8(7-9)1-4-11-14-5-6-15-11/h7,9-13H,1-6H2/t9-,10+/m0/s1
InChIKeyJGLRVRFBAVRXFN-VHSXEESVSA-N
MW214.26 g/mol
LogP0.58
Rot. Bonds3

About (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol

(1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol (PubChem CID 56654609) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol
PubChem CID56654609
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol
SMILESO[C@@H]1C=C(CCC2OCCO2)[C@H](O)CC1
InChIInChI=1S/C11H18O4/c12-9-2-3-10(13)8(7-9)1-4-11-14-5-6-15-11/h7,9-13H,1-6H2/t9-,10+/m0/s1
InChIKeyJGLRVRFBAVRXFN-VHSXEESVSA-N
XLogP0.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

rac-(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole-4,5-diol
CID 121233016
[(3aR,7R,7aS)-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 10608736
3-(2-Methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-ol
CID 10954213
(2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10468569
[(3aS,7R,7aR)-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 10490479
1,4-Dioxaspiro[4.5]dec-7-en-8-ylmethanol
CID 10964938
2-(7-Hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
CID 13216829
(1S,4R)-2-(7-hydroxyheptyl)-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
CID 13216830
(2,3,3-Trimethyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methanol
CID 21519465
(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxy-3-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-en-1-ol
CID 54200969
(2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54209663
(2S,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-hydroxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 67939061

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol?
The IUPAC name of (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol (CID 56654609) is (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol.
What is the SMILES notation for (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol?
The canonical SMILES for (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol is O[C@@H]1C=C(CCC2OCCO2)[C@H](O)CC1.
What is the InChIKey of (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol?
The InChIKey is JGLRVRFBAVRXFN-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18O4/c12-9-2-3-10(13)8(7-9)1-4-11-14-5-6-15-11/h7,9-13H,1-6H2/t9-,10+/m0/s1.
What are the key properties of (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol?
(1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol has a molecular weight of 214.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-ene-1,4-diol is sourced from PubChem (CID 56654609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).