(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile

C22H23NO2 — CID 87504750

IUPAC(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
SMILESN#C[C@@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@H]2C1
InChIInChI=1S/C22H23NO2/c23-15-21(25)10-11-22(13-16-4-2-1-3-5-16)18(14-21)7-6-17-12-19(24)8-9-20(17)22/h1-5,8-9,12,18,24-25H,6-7,10-11,13-14H2/t18-,21+,22+/m0/s1
InChIKeyDJLIPXQYQQRTHS-VLCRHTCISA-N
MW333.43 g/mol
LogP3.87
Rot. Bonds2

About (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile

(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile (PubChem CID 87504750) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile.

Molecular Properties

Compound Name(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
PubChem CID87504750
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
SMILESN#C[C@@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@H]2C1
InChIInChI=1S/C22H23NO2/c23-15-21(25)10-11-22(13-16-4-2-1-3-5-16)18(14-21)7-6-17-12-19(24)8-9-20(17)22/h1-5,8-9,12,18,24-25H,6-7,10-11,13-14H2/t18-,21+,22+/m0/s1
InChIKeyDJLIPXQYQQRTHS-VLCRHTCISA-N
XLogP3.87
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile?
The IUPAC name of (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile (CID 87504750) is (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile.
What is the SMILES notation for (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile?
The canonical SMILES for (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile is N#C[C@@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@H]2C1.
What is the InChIKey of (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile?
The InChIKey is DJLIPXQYQQRTHS-VLCRHTCISA-N. The full InChI is InChI=1S/C22H23NO2/c23-15-21(25)10-11-22(13-16-4-2-1-3-5-16)18(14-21)7-6-17-12-19(24)8-9-20(17)22/h1-5,8-9,12,18,24-25H,6-7,10-11,13-14H2/t18-,21+,22+/m0/s1.
What are the key properties of (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile?
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile has a molecular weight of 333.43 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile is sourced from PubChem (CID 87504750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).