5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol

C18H18O3 — CID 19431313

IUPAC5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol
SMILESOc1ccc2c(c1)CCC1CCc3cc(O)c(O)cc3C21
InChIInChI=1S/C18H18O3/c19-13-5-6-14-11(7-13)3-1-10-2-4-12-8-16(20)17(21)9-15(12)18(10)14/h5-10,18-21H,1-4H2
InChIKeySGMLBPJVPZMKCK-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.44
Rot. Bonds

About 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol

5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol (PubChem CID 19431313) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol.

Molecular Properties

Compound Name5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol
PubChem CID19431313
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol
SMILESOc1ccc2c(c1)CCC1CCc3cc(O)c(O)cc3C21
InChIInChI=1S/C18H18O3/c19-13-5-6-14-11(7-13)3-1-10-2-4-12-8-16(20)17(21)9-15(12)18(10)14/h5-10,18-21H,1-4H2
InChIKeySGMLBPJVPZMKCK-UHFFFAOYSA-N
XLogP3.44
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.44
H-Bond Donors ≤ 53
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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Related Compounds

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CID 156588205
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CID 146232812
1-(methoxyamino)-2,3-dihydro-1H-inden-5-ol
CID 103847278
7-(hydroxymethyl)-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 14409750
5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 161190544
1-(2-amino-5-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10788933
(5R,6S)-5-(4-tert-butylphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 169315914
(1S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-ol
CID 129390892
5-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 105437541
6-ethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol;propane
CID 142151441
(5R,6S)-5-[4-(methylamino)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923514
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 164923584

Frequently Asked Questions

What is the IUPAC name of 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol?
The IUPAC name of 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol (CID 19431313) is 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol.
What is the SMILES notation for 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol?
The canonical SMILES for 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol is Oc1ccc2c(c1)CCC1CCc3cc(O)c(O)cc3C21.
What is the InChIKey of 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol?
The InChIKey is SGMLBPJVPZMKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-13-5-6-14-11(7-13)3-1-10-2-4-12-8-16(20)17(21)9-15(12)18(10)14/h5-10,18-21H,1-4H2.
What are the key properties of 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol?
5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol has a molecular weight of 282.34 g/mol, XLogP of 3.44, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6a,7,8,12b-hexahydrobenzo[g]phenanthrene-2,3,10-triol is sourced from PubChem (CID 19431313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).