2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol

C14H19ClO5 — CID 170990645

IUPAC2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol
SMILESC[C@H]1C[C@H](O)[C@@H](OCc2cc(O)cc(Cl)c2O)C[C@H]1O
InChIInChI=1S/C14H19ClO5/c1-7-2-12(18)13(5-11(7)17)20-6-8-3-9(16)4-10(15)14(8)19/h3-4,7,11-13,16-19H,2,5-6H2,1H3/t7-,11+,12-,13-/m0/s1
InChIKeyHXWUGAGAQKSORM-GZFGJDTESA-N
MW302.75 g/mol
LogP1.79
Rot. Bonds3

About 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol

2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol (PubChem CID 170990645) has the molecular formula C14H19ClO5 and a molecular weight of 302.75 g/mol. Its IUPAC name is 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol
PubChem CID170990645
Molecular FormulaC14H19ClO5
Molecular Weight302.75 g/mol
Exact Mass302.09
IUPAC Name2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol
SMILESC[C@H]1C[C@H](O)[C@@H](OCc2cc(O)cc(Cl)c2O)C[C@H]1O
InChIInChI=1S/C14H19ClO5/c1-7-2-12(18)13(5-11(7)17)20-6-8-3-9(16)4-10(15)14(8)19/h3-4,7,11-13,16-19H,2,5-6H2,1H3/t7-,11+,12-,13-/m0/s1
InChIKeyHXWUGAGAQKSORM-GZFGJDTESA-N
XLogP1.79
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol?
The IUPAC name of 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol (CID 170990645) is 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol.
What is the SMILES notation for 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol?
The canonical SMILES for 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol is C[C@H]1C[C@H](O)[C@@H](OCc2cc(O)cc(Cl)c2O)C[C@H]1O.
What is the InChIKey of 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol?
The InChIKey is HXWUGAGAQKSORM-GZFGJDTESA-N. The full InChI is InChI=1S/C14H19ClO5/c1-7-2-12(18)13(5-11(7)17)20-6-8-3-9(16)4-10(15)14(8)19/h3-4,7,11-13,16-19H,2,5-6H2,1H3/t7-,11+,12-,13-/m0/s1.
What are the key properties of 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol?
2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol has a molecular weight of 302.75 g/mol, XLogP of 1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1S,2S,4S,5R)-2,5-dihydroxy-4-methylcyclohexyl]oxymethyl]benzene-1,4-diol is sourced from PubChem (CID 170990645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).