8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol

C19H22O2 — CID 10612906

IUPAC8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol
SMILESCC(C)c1cc2ccc3c(c2c(O)c1O)C=CCC3(C)C
InChIInChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11,20-21H,9H2,1-4H3
InChIKeyJXNHHFHMEKYSCJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP5.07
Rot. Bonds1

About 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol

8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol (PubChem CID 10612906) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol.

Molecular Properties

Compound Name8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol
PubChem CID10612906
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol
SMILESCC(C)c1cc2ccc3c(c2c(O)c1O)C=CCC3(C)C
InChIInChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11,20-21H,9H2,1-4H3
InChIKeyJXNHHFHMEKYSCJ-UHFFFAOYSA-N
XLogP5.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.38
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-diol
CID 10613076
8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
CID 3082765
(14S)-2,11,11-trimethyl-7-propan-2-yl-10-oxatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaene-8,14-diol
CID 11461177
7-propan-2-yl-3H-inden-5-ol
CID 45096598
5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one
CID 102239782
5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
CID 10903130
1-propan-2-ylcoronene
CID 140649327
4-ethyl-2,6-di(propan-2-yl)phenol
CID 3058292
2-methyl-9-propan-2-yl-1,2-dihydrobenzo[e][1]benzofuran-7-ol
CID 176790590
5-propan-2-yltricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-4-ol
CID 14828167
4-methyl-5-propan-2-ylnaphthalen-2-ol
CID 167179698
3-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-2,6-di(propan-2-yl)phenol;titanium(2+);dichloride
CID 175780586

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol?
The IUPAC name of 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol (CID 10612906) is 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol.
What is the SMILES notation for 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol?
The canonical SMILES for 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol is CC(C)c1cc2ccc3c(c2c(O)c1O)C=CCC3(C)C.
What is the InChIKey of 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol?
The InChIKey is JXNHHFHMEKYSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11,20-21H,9H2,1-4H3.
What are the key properties of 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol?
8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol has a molecular weight of 282.38 g/mol, XLogP of 5.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-diol is sourced from PubChem (CID 10612906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).