[(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate

C22H22O4 — CID 71676392

IUPAC[(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate
SMILESC/C=C/C1=C(OC(C)=O)C(=O)C2=C(C=CC3=C(C)C(C)=CC[C@@]32C)C1=O
InChIInChI=1S/C22H22O4/c1-6-7-16-19(24)15-8-9-17-13(3)12(2)10-11-22(17,5)18(15)20(25)21(16)26-14(4)23/h6-10H,11H2,1-5H3/b7-6+/t22-/m0/s1
InChIKeyTTXFWZYIBNYDOI-WMWRJIBUSA-N
MW350.41 g/mol
LogP4.07
Rot. Bonds2

About [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate

[(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate (PubChem CID 71676392) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate
PubChem CID71676392
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate
SMILESC/C=C/C1=C(OC(C)=O)C(=O)C2=C(C=CC3=C(C)C(C)=CC[C@@]32C)C1=O
InChIInChI=1S/C22H22O4/c1-6-7-16-19(24)15-8-9-17-13(3)12(2)10-11-22(17,5)18(15)20(25)21(16)26-14(4)23/h6-10H,11H2,1-5H3/b7-6+/t22-/m0/s1
InChIKeyTTXFWZYIBNYDOI-WMWRJIBUSA-N
XLogP4.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate with MolForge

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Related Compounds

Methyl 8-acetoxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945345
[3-[2-(3-Acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate
CID 54454407
[(3Z)-3-[(2Z)-2-(3-acetyloxy-5,5-dimethyl-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-5,5-dimethyl-4,6-dioxocyclohexen-1-yl] acetate
CID 88492449
2-[(4E,6Z)-2,5-dimethylocta-4,6-dien-2-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 134221783
(12-Butanoyloxy-2-methyl-5,11-dioxochrysen-6-yl) butanoate
CID 141746206
(2-Ethyl-5,11-dioxo-12-pentanoyloxychrysen-6-yl) pentanoate
CID 141746208
(2-Methyl-5,11-dioxo-12-propanoyloxychrysen-6-yl) propanoate
CID 141746211
[2-Ethyl-12-(2-methylpropanoyloxy)-5,11-dioxochrysen-6-yl] 2-methylpropanoate
CID 141746213
(12-Acetyloxy-2-methyl-5,11-dioxochrysen-6-yl) acetate
CID 141746216
(2-Methyl-5,11-dioxo-12-pentanoyloxychrysen-6-yl) pentanoate
CID 141746226
[2-Methyl-12-(2-methylpropanoyloxy)-5,11-dioxochrysen-6-yl] 2-methylpropanoate
CID 141746230
(12-Hexanoyloxy-2-methyl-5,11-dioxochrysen-6-yl) hexanoate
CID 141746232

Frequently Asked Questions

What is the IUPAC name of [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate?
The IUPAC name of [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate (CID 71676392) is [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate.
What is the SMILES notation for [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate?
The canonical SMILES for [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate is C/C=C/C1=C(OC(C)=O)C(=O)C2=C(C=CC3=C(C)C(C)=CC[C@@]32C)C1=O.
What is the InChIKey of [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate?
The InChIKey is TTXFWZYIBNYDOI-WMWRJIBUSA-N. The full InChI is InChI=1S/C22H22O4/c1-6-7-16-19(24)15-8-9-17-13(3)12(2)10-11-22(17,5)18(15)20(25)21(16)26-14(4)23/h6-10H,11H2,1-5H3/b7-6+/t22-/m0/s1.
What are the key properties of [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate?
[(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate has a molecular weight of 350.41 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS)-4b,7,8-trimethyl-1,4-dioxo-2-[(E)-prop-1-enyl]-5H-phenanthren-3-yl] acetate is sourced from PubChem (CID 71676392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).