(4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile

C22H26N2O2 — CID 144717063

IUPAC(4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile
SMILESC=C(C)[C@@]12CCC3C(C)(C)C(=O)C(C#N)C[C@]3(C)C1=CC(=O)C(C#N)C2
InChIInChI=1S/C22H26N2O2/c1-13(2)22-7-6-17-20(3,4)19(26)15(12-24)9-21(17,5)18(22)8-16(25)14(10-22)11-23/h8,14-15,17H,1,6-7,9-10H2,2-5H3/t14?,15?,17?,21-,22-/m0/s1
InChIKeyQVFWTZWEMMGIFX-IHPIPWJASA-N
MW350.46 g/mol
LogP4.14
Rot. Bonds1

About (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile

(4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile (PubChem CID 144717063) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile
PubChem CID144717063
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile
SMILESC=C(C)[C@@]12CCC3C(C)(C)C(=O)C(C#N)C[C@]3(C)C1=CC(=O)C(C#N)C2
InChIInChI=1S/C22H26N2O2/c1-13(2)22-7-6-17-20(3,4)19(26)15(12-24)9-21(17,5)18(22)8-16(25)14(10-22)11-23/h8,14-15,17H,1,6-7,9-10H2,2-5H3/t14?,15?,17?,21-,22-/m0/s1
InChIKeyQVFWTZWEMMGIFX-IHPIPWJASA-N
XLogP4.14
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile?
The IUPAC name of (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile (CID 144717063) is (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile.
What is the SMILES notation for (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile?
The canonical SMILES for (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile is C=C(C)[C@@]12CCC3C(C)(C)C(=O)C(C#N)C[C@]3(C)C1=CC(=O)C(C#N)C2.
What is the InChIKey of (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile?
The InChIKey is QVFWTZWEMMGIFX-IHPIPWJASA-N. The full InChI is InChI=1S/C22H26N2O2/c1-13(2)22-7-6-17-20(3,4)19(26)15(12-24)9-21(17,5)18(22)8-16(25)14(10-22)11-23/h8,14-15,17H,1,6-7,9-10H2,2-5H3/t14?,15?,17?,21-,22-/m0/s1.
What are the key properties of (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile?
(4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile has a molecular weight of 350.46 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,10aS)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-1-en-2-yl-2,5,6,8a,9,10-hexahydro-1H-phenanthrene-2,6-dicarbonitrile is sourced from PubChem (CID 144717063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).