methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate

C21H26O4 — CID 162648018

IUPACmethyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C=C[C@@H]12)C(=O)C(C(C)C)=CC3=O
InChIInChI=1S/C21H26O4/c1-12(2)14-11-15(22)17-13(18(14)23)7-8-16-20(17,3)9-6-10-21(16,4)19(24)25-5/h7-8,11-12,16H,6,9-10H2,1-5H3/t16-,20+,21-/m1/s1
InChIKeyOPKUEXIXAGLNGI-TYCQWZJGSA-N
MW342.44 g/mol
LogP3.57
Rot. Bonds2

About methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate (PubChem CID 162648018) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
PubChem CID162648018
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namemethyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C=C[C@@H]12)C(=O)C(C(C)C)=CC3=O
InChIInChI=1S/C21H26O4/c1-12(2)14-11-15(22)17-13(18(14)23)7-8-16-20(17,3)9-6-10-21(16,4)19(24)25-5/h7-8,11-12,16H,6,9-10H2,1-5H3/t16-,20+,21-/m1/s1
InChIKeyOPKUEXIXAGLNGI-TYCQWZJGSA-N
XLogP3.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.57
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'}

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Related Compounds

Methyl Abietate
CID 173058
Ethyl abietate
CID 61182
Sodium abietate
CID 23678979
Potassium abietate
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21-Hydroxypregna-1,4,9(11),16-tetraene-3,20-dione 21-acetate
CID 10926647
Methyl rosinate
CID 18634581
(1R,4aR,5R,8aR)-6-formyl-1,4a-dimethyl-5-(4-methyl-3-oxo-pentyl)-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 3009628
Methyl abieta-7,13-dien-18-oate
CID 516981
Methyl levopimarate
CID 13710755
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid
CID 14442758
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate (CID 162648018) is methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C=C[C@@H]12)C(=O)C(C(C)C)=CC3=O.
What is the InChIKey of methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate?
The InChIKey is OPKUEXIXAGLNGI-TYCQWZJGSA-N. The full InChI is InChI=1S/C21H26O4/c1-12(2)14-11-15(22)17-13(18(14)23)7-8-16-20(17,3)9-6-10-21(16,4)19(24)25-5/h7-8,11-12,16H,6,9-10H2,1-5H3/t16-,20+,21-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 162648018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).