(4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

C20H22O2 — CID 11572925

IUPAC(4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
SMILESOc1ccc([C@@H]2Cc3ccc(O)cc3[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C20H22O2/c21-15-8-5-13(6-9-15)19-11-14-7-10-16(22)12-20(14)18-4-2-1-3-17(18)19/h5-10,12,17-19,21-22H,1-4,11H2/t17-,18+,19-/m0/s1
InChIKeyNDEUMYWIDXAPHI-OTWHNJEPSA-N
MW294.39 g/mol
LogP4.71
Rot. Bonds1

About (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol

(4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol (PubChem CID 11572925) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol.

Molecular Properties

Compound Name(4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
PubChem CID11572925
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol
SMILESOc1ccc([C@@H]2Cc3ccc(O)cc3[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C20H22O2/c21-15-8-5-13(6-9-15)19-11-14-7-10-16(22)12-20(14)18-4-2-1-3-17(18)19/h5-10,12,17-19,21-22H,1-4,11H2/t17-,18+,19-/m0/s1
InChIKeyNDEUMYWIDXAPHI-OTWHNJEPSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol?
The IUPAC name of (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol (CID 11572925) is (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol.
What is the SMILES notation for (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol?
The canonical SMILES for (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol is Oc1ccc([C@@H]2Cc3ccc(O)cc3[C@@H]3CCCC[C@H]23)cc1.
What is the InChIKey of (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol?
The InChIKey is NDEUMYWIDXAPHI-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H22O2/c21-15-8-5-13(6-9-15)19-11-14-7-10-16(22)12-20(14)18-4-2-1-3-17(18)19/h5-10,12,17-19,21-22H,1-4,11H2/t17-,18+,19-/m0/s1.
What are the key properties of (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol?
(4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol has a molecular weight of 294.39 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aR,9R)-9-(4-hydroxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol is sourced from PubChem (CID 11572925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).