1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol

C21H30O2 — CID 10313566

IUPAC1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(C)(O)C2CCC3=C(C2)C(C)(C)CCC3)cc1
InChIInChI=1S/C21H30O2/c1-20(2)13-5-6-15-7-8-17(14-19(15)20)21(3,22)16-9-11-18(23-4)12-10-16/h9-12,17,22H,5-8,13-14H2,1-4H3
InChIKeyZMMIKOIYEGMMDK-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.21
Rot. Bonds3

About 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol

1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol (PubChem CID 10313566) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol
PubChem CID10313566
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(C)(O)C2CCC3=C(C2)C(C)(C)CCC3)cc1
InChIInChI=1S/C21H30O2/c1-20(2)13-5-6-15-7-8-17(14-19(15)20)21(3,22)16-9-11-18(23-4)12-10-16/h9-12,17,22H,5-8,13-14H2,1-4H3
InChIKeyZMMIKOIYEGMMDK-UHFFFAOYSA-N
XLogP5.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol?
The IUPAC name of 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol (CID 10313566) is 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol is COc1ccc(C(C)(O)C2CCC3=C(C2)C(C)(C)CCC3)cc1.
What is the InChIKey of 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol?
The InChIKey is ZMMIKOIYEGMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-20(2)13-5-6-15-7-8-17(14-19(15)20)21(3,22)16-9-11-18(23-4)12-10-16/h9-12,17,22H,5-8,13-14H2,1-4H3.
What are the key properties of 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol?
1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol has a molecular weight of 314.47 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 10313566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).