(2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one

C51H50O5 — CID 160667918

IUPAC(2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one
SMILESCC1=CC[C@]2(C)c3ccccc3CC[C@H]2[C@@]1(C)/C=C1\Oc2ccccc2C1=O.C[C@]1(/C=C2\Oc3ccccc3C2=O)C(=O)CC[C@]2(C)c3ccccc3CC[C@@H]12
InChIInChI=1S/C26H26O2.C25H24O3/c1-17-14-15-25(2)20-10-6-4-8-18(20)12-13-23(25)26(17,3)16-22-24(27)19-9-5-7-11-21(19)28-22;1-24-14-13-22(26)25(2,21(24)12-11-16-7-3-5-9-18(16)24)15-20-23(27)17-8-4-6-10-19(17)28-20/h4-11,14,16,23H,12-13,15H2,1-3H3;3-10,15,21H,11-14H2,1-2H3/b22-16-;20-15-/t23-,25-,26+;21-,24-,25-/m11/s1
InChIKeyRMNYHHXISGLGOI-BHRLETHPSA-N
MW742.96 g/mol
LogP11.06
Rot. Bonds2

About (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one

(2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one (PubChem CID 160667918) has the molecular formula C51H50O5 and a molecular weight of 742.96 g/mol. Its IUPAC name is (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one
PubChem CID160667918
Molecular FormulaC51H50O5
Molecular Weight742.96 g/mol
Exact Mass742.37
IUPAC Name(2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one
SMILESCC1=CC[C@]2(C)c3ccccc3CC[C@H]2[C@@]1(C)/C=C1\Oc2ccccc2C1=O.C[C@]1(/C=C2\Oc3ccccc3C2=O)C(=O)CC[C@]2(C)c3ccccc3CC[C@@H]12
InChIInChI=1S/C26H26O2.C25H24O3/c1-17-14-15-25(2)20-10-6-4-8-18(20)12-13-23(25)26(17,3)16-22-24(27)19-9-5-7-11-21(19)28-22;1-24-14-13-22(26)25(2,21(24)12-11-16-7-3-5-9-18(16)24)15-20-23(27)17-8-4-6-10-19(17)28-20/h4-11,14,16,23H,12-13,15H2,1-3H3;3-10,15,21H,11-14H2,1-2H3/b22-16-;20-15-/t23-,25-,26+;21-,24-,25-/m11/s1
InChIKeyRMNYHHXISGLGOI-BHRLETHPSA-N
XLogP11.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.96
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one with MolForge

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Related Compounds

(1'S,2S,10'R,11'R)-1',11'-dimethyl-3-methylidenespiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]
CID 142475674
(1'S,2R,10'R,11'R)-1',11'-dimethylspiro[1-benzofuran-2,13'-tetracyclo[8.6.0.02,7.011,14]hexadeca-2,4,6,14-tetraene]-3-one;(2R,6'S)-6'-methylspiro[1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one
CID 161466814
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598
1,1,4a-trimethyl-4,9,10,10a-tetrahydrophenanthrene
CID 123682329
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
CID 144508012
2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;(2Z)-2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methylidene]-1-benzofuran-3-one
CID 158831137
(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine
CID 3733027
1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 11482317
(1S,4aS,10aR)-4a-methyl-1-(trifluoromethyl)-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
CID 11822169
2-(1-methyl-2,3-dihydroinden-1-yl)pyrrolidine
CID 122502681
(9bR)-2,2,9b-trimethyl-4,5-dihydro-3aH-benzo[g][1,3]benzodioxole
CID 121400495
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one (CID 160667918) is (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one is CC1=CC[C@]2(C)c3ccccc3CC[C@H]2[C@@]1(C)/C=C1\Oc2ccccc2C1=O.C[C@]1(/C=C2\Oc3ccccc3C2=O)C(=O)CC[C@]2(C)c3ccccc3CC[C@@H]12.
What is the InChIKey of (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is RMNYHHXISGLGOI-BHRLETHPSA-N. The full InChI is InChI=1S/C26H26O2.C25H24O3/c1-17-14-15-25(2)20-10-6-4-8-18(20)12-13-23(25)26(17,3)16-22-24(27)19-9-5-7-11-21(19)28-22;1-24-14-13-22(26)25(2,21(24)12-11-16-7-3-5-9-18(16)24)15-20-23(27)17-8-4-6-10-19(17)28-20/h4-11,14,16,23H,12-13,15H2,1-3H3;3-10,15,21H,11-14H2,1-2H3/b22-16-;20-15-/t23-,25-,26+;21-,24-,25-/m11/s1.
What are the key properties of (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one?
(2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 742.96 g/mol, XLogP of 11.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[(1S,4aS,10aR)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthren-1-yl]methylidene]-1-benzofuran-3-one;(2Z)-2-[[(1S,4aS,10aR)-1,2,4a-trimethyl-4,9,10,10a-tetrahydrophenanthren-1-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 160667918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).