(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile

C20H19N3O2 — CID 142265734

IUPAC(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile
SMILESCC12C=C(C#N)C(O)C(C)(C)C1CC[C@@]1(C#N)C=C(C#N)C(=O)C=C21
InChIInChI=1S/C20H19N3O2/c1-18(2)15-4-5-20(11-23)8-12(9-21)14(24)6-16(20)19(15,3)7-13(10-22)17(18)25/h6-8,15,17,25H,4-5H2,1-3H3/t15?,17?,19?,20-/m0/s1
InChIKeyNWLGGRLWQWALJF-OYQRTFSISA-N
MW333.39 g/mol
LogP2.72
Rot. Bonds

About (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile

(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile (PubChem CID 142265734) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile.

Molecular Properties

Compound Name(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile
PubChem CID142265734
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile
SMILESCC12C=C(C#N)C(O)C(C)(C)C1CC[C@@]1(C#N)C=C(C#N)C(=O)C=C21
InChIInChI=1S/C20H19N3O2/c1-18(2)15-4-5-20(11-23)8-12(9-21)14(24)6-16(20)19(15,3)7-13(10-22)17(18)25/h6-8,15,17,25H,4-5H2,1-3H3/t15?,17?,19?,20-/m0/s1
InChIKeyNWLGGRLWQWALJF-OYQRTFSISA-N
XLogP2.72
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,8aR)-2-hydroxy-8a-(hydroxymethyl)-1,1,4a-trimethyl-6-oxo-2,7,8,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 142265697
3-(3,7-dicyano-1,1,4a-trimethyl-2,6-dioxo-10,10a-dihydro-9H-phenanthren-8a-yl)prop-2-ynoic acid
CID 24956183
4b,8,8-trimethyl-3,7-dioxo-10a-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile;ethene
CID 143680991
(4bS,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 70671829
6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-ynyl-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 159788955
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
CID 155021726
4b,8,8-trimethyl-3,7-dioxo-10a-sulfanyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883489
10a-ethynyl-4b,8-dimethyl-3,7-dioxo-6-propyl-8,8a,9,10-tetrahydrophenanthrene-2-carbonitrile
CID 143681053
(4bR,8aR,10aS)-10a-[3-(dimethylamino)prop-1-ynyl]-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 59301093
(4bR,8aR,10aS)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-10a-(4-trimethylsilylbuta-1,3-diynyl)-9,10-dihydro-8aH-phenanthrene-2-carbonitrile
CID 59301062
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CID 88883513
(7-cyano-8a-ethynyl-1,4a-dimethyl-6-oxo-2,3,4,9,10,10a-hexahydro-1H-phenanthren-2-yl)oxy thiohypofluorite
CID 143931258

Frequently Asked Questions

What is the IUPAC name of (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile?
The IUPAC name of (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile (CID 142265734) is (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile.
What is the SMILES notation for (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile?
The canonical SMILES for (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile is CC12C=C(C#N)C(O)C(C)(C)C1CC[C@@]1(C#N)C=C(C#N)C(=O)C=C21.
What is the InChIKey of (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile?
The InChIKey is NWLGGRLWQWALJF-OYQRTFSISA-N. The full InChI is InChI=1S/C20H19N3O2/c1-18(2)15-4-5-20(11-23)8-12(9-21)14(24)6-16(20)19(15,3)7-13(10-22)17(18)25/h6-8,15,17,25H,4-5H2,1-3H3/t15?,17?,19?,20-/m0/s1.
What are the key properties of (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile?
(10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile has a molecular weight of 333.39 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-7-hydroxy-4b,8,8-trimethyl-3-oxo-7,8a,9,10-tetrahydrophenanthrene-2,6,10a-tricarbonitrile is sourced from PubChem (CID 142265734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).