benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol

C32H42O7 — CID 167599499

IUPACbenzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol
SMILESC=C(C)[C@H]1C=C[C@@](C)(O)CC1.Oc1cc(O)cc(O)c1.[2H]C([2H])([2H])C1=C[C@@H](c2c(O)cc(O)cc2O)[C@H](C(=C)C)CC1
InChIInChI=1S/C16H20O3.C10H16O.C6H6O3/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19;1-8(2)9-4-6-10(3,11)7-5-9;7-4-1-5(8)3-6(9)2-4/h6-8,12-13,17-19H,1,4-5H2,2-3H3;4,6,9,11H,1,5,7H2,2-3H3;1-3,7-9H/t12-,13+;9-,10+;/m00./s1/i3D3;;
InChIKeyJNNLKTIPVDKJSJ-KXCHTRQQSA-N
MW541.70 g/mol
LogP6.90
Rot. Bonds4

About benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol

benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol (PubChem CID 167599499) has the molecular formula C32H42O7 and a molecular weight of 541.70 g/mol. Its IUPAC name is benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol.

Molecular Properties

Compound Namebenzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol
PubChem CID167599499
Molecular FormulaC32H42O7
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Namebenzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol
SMILESC=C(C)[C@H]1C=C[C@@](C)(O)CC1.Oc1cc(O)cc(O)c1.[2H]C([2H])([2H])C1=C[C@@H](c2c(O)cc(O)cc2O)[C@H](C(=C)C)CC1
InChIInChI=1S/C16H20O3.C10H16O.C6H6O3/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19;1-8(2)9-4-6-10(3,11)7-5-9;7-4-1-5(8)3-6(9)2-4/h6-8,12-13,17-19H,1,4-5H2,2-3H3;4,6,9,11H,1,5,7H2,2-3H3;1-3,7-9H/t12-,13+;9-,10+;/m00./s1/i3D3;;
InChIKeyJNNLKTIPVDKJSJ-KXCHTRQQSA-N
XLogP6.90
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol with MolForge

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Related Compounds

benzene-1,3,5-triol;(1R,4S)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 165009870
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
5-ethyl-2-[3-methyl-6-[1-(1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyethenyl]cyclohex-2-en-1-yl]benzene-1,3-diol
CID 123179131
(1S,4S)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 12618691
2-[6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 166012044
5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 166012040
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
argon;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol
CID 159755681
5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 134237519
(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 167537852
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155605936
2,4-dihydroxy-6-methyl-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 158896633

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol?
The IUPAC name of benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol (CID 167599499) is benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol.
What is the SMILES notation for benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol?
The canonical SMILES for benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol is C=C(C)[C@H]1C=C[C@@](C)(O)CC1.Oc1cc(O)cc(O)c1.[2H]C([2H])([2H])C1=C[C@@H](c2c(O)cc(O)cc2O)[C@H](C(=C)C)CC1.
What is the InChIKey of benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol?
The InChIKey is JNNLKTIPVDKJSJ-KXCHTRQQSA-N. The full InChI is InChI=1S/C16H20O3.C10H16O.C6H6O3/c1-9(2)12-5-4-10(3)6-13(12)16-14(18)7-11(17)8-15(16)19;1-8(2)9-4-6-10(3,11)7-5-9;7-4-1-5(8)3-6(9)2-4/h6-8,12-13,17-19H,1,4-5H2,2-3H3;4,6,9,11H,1,5,7H2,2-3H3;1-3,7-9H/t12-,13+;9-,10+;/m00./s1/i3D3;;.
What are the key properties of benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol?
benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol has a molecular weight of 541.70 g/mol, XLogP of 6.90, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-triol;(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;2-[(1R,6R)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3,5-triol is sourced from PubChem (CID 167599499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).