3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol

C15H20O3 — CID 139146159

IUPAC3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol
SMILESCC[C@@H]1CC=C(c2ccc(OC)c(O)c2O)CC1
InChIInChI=1S/C15H20O3/c1-3-10-4-6-11(7-5-10)12-8-9-13(18-2)15(17)14(12)16/h6,8-10,16-17H,3-5,7H2,1-2H3/t10-/m1/s1
InChIKeyFCLNJMWFOQLQPL-SNVBAGLBSA-N
MW248.32 g/mol
LogP3.70
Rot. Bonds3

About 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol

3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol (PubChem CID 139146159) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol
PubChem CID139146159
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol
SMILESCC[C@@H]1CC=C(c2ccc(OC)c(O)c2O)CC1
InChIInChI=1S/C15H20O3/c1-3-10-4-6-11(7-5-10)12-8-9-13(18-2)15(17)14(12)16/h6,8-10,16-17H,3-5,7H2,1-2H3/t10-/m1/s1
InChIKeyFCLNJMWFOQLQPL-SNVBAGLBSA-N
XLogP3.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol?
The IUPAC name of 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol (CID 139146159) is 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol?
The canonical SMILES for 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol is CC[C@@H]1CC=C(c2ccc(OC)c(O)c2O)CC1.
What is the InChIKey of 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol?
The InChIKey is FCLNJMWFOQLQPL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-10-4-6-11(7-5-10)12-8-9-13(18-2)15(17)14(12)16/h6,8-10,16-17H,3-5,7H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol?
3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol has a molecular weight of 248.32 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-ethylcyclohexen-1-yl]-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 139146159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).