2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile

C23H23NO2 — CID 91569610

IUPAC2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile
SMILESN#CC=C1CC[C@@]2(Cc3ccc(O)cc3)c3ccc(O)cc3CC[C@@H]2C1
InChIInChI=1S/C23H23NO2/c24-12-10-16-9-11-23(15-17-1-5-20(25)6-2-17)19(13-16)4-3-18-14-21(26)7-8-22(18)23/h1-2,5-8,10,14,19,25-26H,3-4,9,11,13,15H2/t19-,23+/m1/s1
InChIKeyKQWCDIFSZKDBRZ-XXBNENTESA-N
MW345.44 g/mol
LogP4.77
Rot. Bonds2

About 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile

2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile (PubChem CID 91569610) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile
PubChem CID91569610
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile
SMILESN#CC=C1CC[C@@]2(Cc3ccc(O)cc3)c3ccc(O)cc3CC[C@@H]2C1
InChIInChI=1S/C23H23NO2/c24-12-10-16-9-11-23(15-17-1-5-20(25)6-2-17)19(13-16)4-3-18-14-21(26)7-8-22(18)23/h1-2,5-8,10,14,19,25-26H,3-4,9,11,13,15H2/t19-,23+/m1/s1
InChIKeyKQWCDIFSZKDBRZ-XXBNENTESA-N
XLogP4.77
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4b-[(4-hydroxyphenyl)methyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 22747819
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750
(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580774
(4aR,10aS)-7-hydroxy-4a-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 68581610
1-[(4-hydroxyphenyl)methyl]-1-methyl-2,3-dihydroinden-5-ol
CID 162670528
(2R,4aS,10aS)-2-(2-chloroethynyl)-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68581134
(3S,4aR,10aR)-3-bromo-4a-ethyl-7-hydroxy-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 25258383
(3R,4aR,10aR)-4a-ethyl-3,7-dihydroxy-3-methyl-4,9,10,10a-tetrahydro-1H-phenanthren-2-one
CID 58742307
6-aminospiro[7,8-dihydro-6H-naphthalene-5,1'-cyclopentane]-2-ol
CID 115057087
(2R,3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol;(2R,3R,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 158477159
(3S,4aR,10aR)-2-benzyl-4a-prop-2-enyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,3,7-triol
CID 163431071
4a-benzyl-1-(2-chloroethynyl)-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2,7-diol
CID 85078637

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile?
The IUPAC name of 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile (CID 91569610) is 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile.
What is the SMILES notation for 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile?
The canonical SMILES for 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile is N#CC=C1CC[C@@]2(Cc3ccc(O)cc3)c3ccc(O)cc3CC[C@@H]2C1.
What is the InChIKey of 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile?
The InChIKey is KQWCDIFSZKDBRZ-XXBNENTESA-N. The full InChI is InChI=1S/C23H23NO2/c24-12-10-16-9-11-23(15-17-1-5-20(25)6-2-17)19(13-16)4-3-18-14-21(26)7-8-22(18)23/h1-2,5-8,10,14,19,25-26H,3-4,9,11,13,15H2/t19-,23+/m1/s1.
What are the key properties of 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile?
2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile has a molecular weight of 345.44 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,10aR)-7-hydroxy-4a-[(4-hydroxyphenyl)methyl]-1,3,4,9,10,10a-hexahydrophenanthren-2-ylidene]acetonitrile is sourced from PubChem (CID 91569610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).