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

C19H26O3 — CID 162475327

IUPAC2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@]1(O)CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O
InChIInChI=1S/C19H26O3/c1-5-6-14-10-16(20)18(17(21)11-14)15-9-13(4)7-8-19(15,22)12(2)3/h9-11,15,20-22H,2,5-8H2,1,3-4H3/t15-,19+/m0/s1
InChIKeyDAYGPRPKWWJDAI-HNAYVOBHSA-N
MW302.41 g/mol
LogP4.18
Rot. Bonds4

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

2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (PubChem CID 162475327) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.

Molecular Properties

Compound Name2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
PubChem CID162475327
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
SMILESC=C(C)[C@]1(O)CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O
InChIInChI=1S/C19H26O3/c1-5-6-14-10-16(20)18(17(21)11-14)15-9-13(4)7-8-19(15,22)12(2)3/h9-11,15,20-22H,2,5-8H2,1,3-4H3/t15-,19+/m0/s1
InChIKeyDAYGPRPKWWJDAI-HNAYVOBHSA-N
XLogP4.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 167210181
[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate
CID 155748548
3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167210425
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494848
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-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494847
[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
CID 91185282
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 138509278
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 170775324
2-[6-(1,1-dideuterioprop-1-en-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 166012044
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The IUPAC name of 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol (CID 162475327) is 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol.
What is the SMILES notation for 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The canonical SMILES for 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is C=C(C)[C@]1(O)CCC(C)=C[C@H]1c1c(O)cc(CCC)cc1O.
What is the InChIKey of 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
The InChIKey is DAYGPRPKWWJDAI-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H26O3/c1-5-6-14-10-16(20)18(17(21)11-14)15-9-13(4)7-8-19(15,22)12(2)3/h9-11,15,20-22H,2,5-8H2,1,3-4H3/t15-,19+/m0/s1.
What are the key properties of 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol?
2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol has a molecular weight of 302.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-6-hydroxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol is sourced from PubChem (CID 162475327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).