4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

C21H29BrO2 — CID 10453172

IUPAC4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(Br)c1O
InChIInChI=1S/C21H29BrO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3/t16-,17?/m0/s1
InChIKeyZGLBJRARNUQZPX-BHWOMJMDSA-N
MW393.37 g/mol
LogP6.61
Rot. Bonds6

About 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (PubChem CID 10453172) has the molecular formula C21H29BrO2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
PubChem CID10453172
Molecular FormulaC21H29BrO2
Molecular Weight393.37 g/mol
Exact Mass392.14
IUPAC Name4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(Br)c1O
InChIInChI=1S/C21H29BrO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3/t16-,17?/m0/s1
InChIKeyZGLBJRARNUQZPX-BHWOMJMDSA-N
XLogP6.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-4-(oxetan-2-yl)-5-pentylbenzene-1,3-diol
CID 155575289
4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 170775324
hexyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 170365325
4-aza-1-azoniabicyclo[2.2.2]octane;4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 164973515
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
4,6-dibromo-2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol;2-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 157196355
2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid;2-methylbutane;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 145383676
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol (CID 10453172) is 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(Br)c1O.
What is the InChIKey of 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
The InChIKey is ZGLBJRARNUQZPX-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H29BrO2/c1-5-6-7-8-15-12-18(23)19(21(24)20(15)22)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3/t16-,17?/m0/s1.
What are the key properties of 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol?
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol has a molecular weight of 393.37 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 10453172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).