(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol

C13H14O4 — CID 53349691

IUPAC(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol
SMILESO[C@@H]1C=C[C@H](O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H14O4/c14-9-2-3-11(15)10(6-9)8-1-4-12-13(5-8)17-7-16-12/h1-5,9-11,14-15H,6-7H2/t9-,10-,11+/m1/s1
InChIKeyHBKBYPAJHGGNKG-MXWKQRLJSA-N
MW234.25 g/mol
LogP1.18
Rot. Bonds1

About (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol

(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol (PubChem CID 53349691) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol
PubChem CID53349691
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol
SMILESO[C@@H]1C=C[C@H](O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H14O4/c14-9-2-3-11(15)10(6-9)8-1-4-12-13(5-8)17-7-16-12/h1-5,9-11,14-15H,6-7H2/t9-,10-,11+/m1/s1
InChIKeyHBKBYPAJHGGNKG-MXWKQRLJSA-N
XLogP1.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.18
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

N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide
CID 101462622
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
5-(2-isocyanatocyclopropyl)-1,3-benzodioxole
CID 82076677
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
CID 131875726
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine
CID 599813
(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 11277233
2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 72766058
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one
CID 15071344
(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
CID 10988689

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol?
The IUPAC name of (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol (CID 53349691) is (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol.
What is the SMILES notation for (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol?
The canonical SMILES for (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol is O[C@@H]1C=C[C@H](O)[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol?
The InChIKey is HBKBYPAJHGGNKG-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H14O4/c14-9-2-3-11(15)10(6-9)8-1-4-12-13(5-8)17-7-16-12/h1-5,9-11,14-15H,6-7H2/t9-,10-,11+/m1/s1.
What are the key properties of (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol?
(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol has a molecular weight of 234.25 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol is sourced from PubChem (CID 53349691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).