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

C20H28O4S — CID 164543723

IUPAC2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCS(C)(=O)=O)cc1O
InChIInChI=1S/C20H28O4S/c1-13(2)16-8-7-14(3)10-17(16)20-18(21)11-15(12-19(20)22)6-5-9-25(4,23)24/h10-12,16-17,21-22H,1,5-9H2,2-4H3/t16-,17+/m0/s1
InChIKeyYGYKHSYKRMFOMS-DLBZAZTESA-N
MW364.51 g/mol
LogP4.09
Rot. Bonds6

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

2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol (PubChem CID 164543723) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol
PubChem CID164543723
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Name2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCS(C)(=O)=O)cc1O
InChIInChI=1S/C20H28O4S/c1-13(2)16-8-7-14(3)10-17(16)20-18(21)11-15(12-19(20)22)6-5-9-25(4,23)24/h10-12,16-17,21-22H,1,5-9H2,2-4H3/t16-,17+/m0/s1
InChIKeyYGYKHSYKRMFOMS-DLBZAZTESA-N
XLogP4.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol?
The IUPAC name of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol (CID 164543723) is 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol.
What is the SMILES notation for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol?
The canonical SMILES for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCS(C)(=O)=O)cc1O.
What is the InChIKey of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol?
The InChIKey is YGYKHSYKRMFOMS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28O4S/c1-13(2)16-8-7-14(3)10-17(16)20-18(21)11-15(12-19(20)22)6-5-9-25(4,23)24/h10-12,16-17,21-22H,1,5-9H2,2-4H3/t16-,17+/m0/s1.
What are the key properties of 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol?
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol has a molecular weight of 364.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(3-methylsulfonylpropyl)benzene-1,3-diol is sourced from PubChem (CID 164543723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).