(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile

C22H20N2O2 — CID 88883513

IUPAC(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
SMILESC#CC[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C22H20N2O2/c1-5-7-22-8-6-17-20(2,3)19(26)15(13-24)10-21(17,4)18(22)9-16(25)14(11-22)12-23/h1,9-11,17H,6-8H2,2-4H3/t17-,21-,22-/m0/s1
InChIKeyGPDCUDUJLMITPI-HSQYWUDLSA-N
MW344.41 g/mol
LogP3.43
Rot. Bonds1

About (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile

(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (PubChem CID 88883513) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
PubChem CID88883513
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
SMILESC#CC[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C22H20N2O2/c1-5-7-22-8-6-17-20(2,3)19(26)15(13-24)10-21(17,4)18(22)9-16(25)14(11-22)12-23/h1,9-11,17H,6-8H2,2-4H3/t17-,21-,22-/m0/s1
InChIKeyGPDCUDUJLMITPI-HSQYWUDLSA-N
XLogP3.43
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The IUPAC name of (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile (CID 88883513) is (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile.
What is the SMILES notation for (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The canonical SMILES for (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is C#CC[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
The InChIKey is GPDCUDUJLMITPI-HSQYWUDLSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-5-7-22-8-6-17-20(2,3)19(26)15(13-24)10-21(17,4)18(22)9-16(25)14(11-22)12-23/h1,9-11,17H,6-8H2,2-4H3/t17-,21-,22-/m0/s1.
What are the key properties of (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile?
(4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile has a molecular weight of 344.41 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR,10aR)-4b,8,8-trimethyl-3,7-dioxo-10a-prop-2-ynyl-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile is sourced from PubChem (CID 88883513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).