2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

C21H32O3 — CID 167362679

IUPAC2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILES[2H]C([2H])([2H])C1=CC(c2c(O)cc(CCCCC)cc2O)[C@@H](C(C)(C)O)CC1
InChIInChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)20(19(23)13-15)16-11-14(2)9-10-17(16)21(3,4)24/h11-13,16-17,22-24H,5-10H2,1-4H3/t16?,17-/m0/s1/i2D3
InChIKeyFTDORWGKHUOHKJ-FFIDSIALSA-N
MW335.50 g/mol
LogP5.04
Rot. Bonds7

About 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 167362679) has the molecular formula C21H32O3 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID167362679
Molecular FormulaC21H32O3
Molecular Weight335.50 g/mol
Exact Mass335.25
IUPAC Name2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILES[2H]C([2H])([2H])C1=CC(c2c(O)cc(CCCCC)cc2O)[C@@H](C(C)(C)O)CC1
InChIInChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)20(19(23)13-15)16-11-14(2)9-10-17(16)21(3,4)24/h11-13,16-17,22-24H,5-10H2,1-4H3/t16?,17-/m0/s1/i2D3
InChIKeyFTDORWGKHUOHKJ-FFIDSIALSA-N
XLogP5.04
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.50
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 166058573
5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
(6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370897
2-[6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 166012044
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 138509278
3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol
CID 145469949
2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal
CID 146666345
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
5-(2-phenylethyl)-2-[6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 166012040
methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 166012036
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;molecular hydrogen
CID 158177176

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (CID 167362679) is 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is [2H]C([2H])([2H])C1=CC(c2c(O)cc(CCCCC)cc2O)[C@@H](C(C)(C)O)CC1.
What is the InChIKey of 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is FTDORWGKHUOHKJ-FFIDSIALSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)20(19(23)13-15)16-11-14(2)9-10-17(16)21(3,4)24/h11-13,16-17,22-24H,5-10H2,1-4H3/t16?,17-/m0/s1/i2D3.
What are the key properties of 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 335.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 167362679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).