[(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate

C26H26O4 — CID 162897788

IUPAC[(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate
SMILESCC(C)C1=CC2=C(C(=O)C1=O)C1=CC[C@H](OC(=O)c3ccccc3)C(C)(C)[C@@H]1C=C2
InChIInChI=1S/C26H26O4/c1-15(2)19-14-17-10-12-20-18(22(17)24(28)23(19)27)11-13-21(26(20,3)4)30-25(29)16-8-6-5-7-9-16/h5-12,14-15,20-21H,13H2,1-4H3/t20-,21+/m1/s1
InChIKeyVOWILMQVGCLYKV-RTWAWAEBSA-N
MW402.49 g/mol
LogP4.79
Rot. Bonds3

About [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate

[(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate (PubChem CID 162897788) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate
PubChem CID162897788
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate
SMILESCC(C)C1=CC2=C(C(=O)C1=O)C1=CC[C@H](OC(=O)c3ccccc3)C(C)(C)[C@@H]1C=C2
InChIInChI=1S/C26H26O4/c1-15(2)19-14-17-10-12-20-18(22(17)24(28)23(19)27)11-13-21(26(20,3)4)30-25(29)16-8-6-5-7-9-16/h5-12,14-15,20-21H,13H2,1-4H3/t20-,21+/m1/s1
InChIKeyVOWILMQVGCLYKV-RTWAWAEBSA-N
XLogP4.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate?
The IUPAC name of [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate (CID 162897788) is [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate.
What is the SMILES notation for [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate?
The canonical SMILES for [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate is CC(C)C1=CC2=C(C(=O)C1=O)C1=CC[C@H](OC(=O)c3ccccc3)C(C)(C)[C@@H]1C=C2.
What is the InChIKey of [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate?
The InChIKey is VOWILMQVGCLYKV-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H26O4/c1-15(2)19-14-17-10-12-20-18(22(17)24(28)23(19)27)11-13-21(26(20,3)4)30-25(29)16-8-6-5-7-9-16/h5-12,14-15,20-21H,13H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate?
[(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate has a molecular weight of 402.49 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,10aR)-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-3,10a-dihydro-2H-phenanthren-2-yl] benzoate is sourced from PubChem (CID 162897788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).