2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol

C16H22O3 — CID 102291434

IUPAC2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol
SMILESCC1=C[C@H](c2cc(O)ccc2O)[C@@H](C(C)(C)O)CC1
InChIInChI=1S/C16H22O3/c1-10-4-6-14(16(2,3)19)12(8-10)13-9-11(17)5-7-15(13)18/h5,7-9,12,14,17-19H,4,6H2,1-3H3/t12-,14+/m1/s1
InChIKeyHXXDVTQQHVHJLS-OCCSQVGLSA-N
MW262.35 g/mol
LogP3.31
Rot. Bonds2

About 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol

2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol (PubChem CID 102291434) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol
PubChem CID102291434
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol
SMILESCC1=C[C@H](c2cc(O)ccc2O)[C@@H](C(C)(C)O)CC1
InChIInChI=1S/C16H22O3/c1-10-4-6-14(16(2,3)19)12(8-10)13-9-11(17)5-7-15(13)18/h5,7-9,12,14,17-19H,4,6H2,1-3H3/t12-,14+/m1/s1
InChIKeyHXXDVTQQHVHJLS-OCCSQVGLSA-N
XLogP3.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol?
The IUPAC name of 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol (CID 102291434) is 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol?
The canonical SMILES for 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol is CC1=C[C@H](c2cc(O)ccc2O)[C@@H](C(C)(C)O)CC1.
What is the InChIKey of 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol?
The InChIKey is HXXDVTQQHVHJLS-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-4-6-14(16(2,3)19)12(8-10)13-9-11(17)5-7-15(13)18/h5,7-9,12,14,17-19H,4,6H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol?
2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol has a molecular weight of 262.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]benzene-1,4-diol is sourced from PubChem (CID 102291434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).