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

C20H28O2 — CID 170775324

IUPAC4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C)c1O
InChIInChI=1S/C20H28O2/c1-6-7-15-11-18(21)19(20(22)14(15)5)17-10-13(4)8-9-16(17)12(2)3/h10-11,16-17,21-22H,2,6-9H2,1,3-5H3/t16-,17+/m0/s1
InChIKeyQQBPVZPWRDJCHQ-DLBZAZTESA-N
MW300.44 g/mol
LogP5.37
Rot. Bonds4

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

4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (PubChem CID 170775324) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.

Molecular Properties

Compound Name4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
PubChem CID170775324
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C)c1O
InChIInChI=1S/C20H28O2/c1-6-7-15-11-18(21)19(20(22)14(15)5)17-10-13(4)8-9-16(17)12(2)3/h10-11,16-17,21-22H,2,6-9H2,1,3-5H3/t16-,17+/m0/s1
InChIKeyQQBPVZPWRDJCHQ-DLBZAZTESA-N
XLogP5.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-propylbenzoic acid
CID 172516482
methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044
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
2,4-dihydroxy-N,N-dimethyl-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzenesulfonamide
CID 165175772
4-bromo-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 10453172
6-ethyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 170610378
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
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-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-4-(oxetan-2-yl)-5-pentylbenzene-1,3-diol
CID 155575289
5-methyl-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenol
CID 158228926

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The IUPAC name of 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (CID 170775324) is 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.
What is the SMILES notation for 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The canonical SMILES for 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C)c1O.
What is the InChIKey of 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The InChIKey is QQBPVZPWRDJCHQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28O2/c1-6-7-15-11-18(21)19(20(22)14(15)5)17-10-13(4)8-9-16(17)12(2)3/h10-11,16-17,21-22H,2,6-9H2,1,3-5H3/t16-,17+/m0/s1.
What are the key properties of 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol has a molecular weight of 300.44 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is sourced from PubChem (CID 170775324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).