2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol

C21H30O2 — CID 162960119

IUPAC2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
SMILESCC1=CCC2C(C)(C)CCC[C@@]2(C)[C@@H]1Cc1cc(O)ccc1O
InChIInChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19,22-23H,5,9-11,13H2,1-4H3/t17-,19?,21+/m1/s1
InChIKeyZEAWLOAAKXIHKG-INMVSHNGSA-N
MW314.47 g/mol
LogP5.44
Rot. Bonds2

About 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol

2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol (PubChem CID 162960119) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
PubChem CID162960119
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
SMILESCC1=CCC2C(C)(C)CCC[C@@]2(C)[C@@H]1Cc1cc(O)ccc1O
InChIInChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19,22-23H,5,9-11,13H2,1-4H3/t17-,19?,21+/m1/s1
InChIKeyZEAWLOAAKXIHKG-INMVSHNGSA-N
XLogP5.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol?
The IUPAC name of 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol (CID 162960119) is 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol is CC1=CCC2C(C)(C)CCC[C@@]2(C)[C@@H]1Cc1cc(O)ccc1O.
What is the InChIKey of 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol?
The InChIKey is ZEAWLOAAKXIHKG-INMVSHNGSA-N. The full InChI is InChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19,22-23H,5,9-11,13H2,1-4H3/t17-,19?,21+/m1/s1.
What are the key properties of 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol?
2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol has a molecular weight of 314.47 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol is sourced from PubChem (CID 162960119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).