(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol

C14H16O6 — CID 11844270

IUPAC(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
SMILESCOc1cc([C@@H]2C=C[C@H](O)[C@@H](O)[C@@H]2O)cc2c1OCO2
InChIInChI=1S/C14H16O6/c1-18-10-4-7(5-11-14(10)20-6-19-11)8-2-3-9(15)13(17)12(8)16/h2-5,8-9,12-13,15-17H,6H2,1H3/t8-,9-,12+,13+/m0/s1
InChIKeyZEOWLZGLYOWMRF-RBJBARPLSA-N
MW280.28 g/mol
LogP0.16
Rot. Bonds2

About (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol

(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol (PubChem CID 11844270) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
PubChem CID11844270
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
SMILESCOc1cc([C@@H]2C=C[C@H](O)[C@@H](O)[C@@H]2O)cc2c1OCO2
InChIInChI=1S/C14H16O6/c1-18-10-4-7(5-11-14(10)20-6-19-11)8-2-3-9(15)13(17)12(8)16/h2-5,8-9,12-13,15-17H,6H2,1H3/t8-,9-,12+,13+/m0/s1
InChIKeyZEOWLZGLYOWMRF-RBJBARPLSA-N
XLogP0.16
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol with MolForge

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Launch Full Analysis

Related Compounds

6-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
CID 12697528
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
tert-butyl N-[(1R,2S,3R,4S,6R)-2,3,4-trihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]carbamate
CID 71469342
(1R,5S,8S)-8-(7-methoxy-1,3-benzodioxol-5-yl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 11403079
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
tert-butyl N-[(1R,2S,3S,6R)-2,3-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-oxocyclohexyl]carbamate
CID 71469341
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol;hydrochloride
CID 56827806
4,8-dihydroxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
CID 162969275
(1S,4S,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylamino)cyclohex-2-en-1-ol
CID 25017154
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbut-2-en-1-amine
CID 103528019
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol (CID 11844270) is (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol is COc1cc([C@@H]2C=C[C@H](O)[C@@H](O)[C@@H]2O)cc2c1OCO2.
What is the InChIKey of (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is ZEOWLZGLYOWMRF-RBJBARPLSA-N. The full InChI is InChI=1S/C14H16O6/c1-18-10-4-7(5-11-14(10)20-6-19-11)8-2-3-9(15)13(17)12(8)16/h2-5,8-9,12-13,15-17H,6H2,1H3/t8-,9-,12+,13+/m0/s1.
What are the key properties of (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol?
(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 280.28 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 11844270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).