dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate

C22H32O6 — CID 23242507

IUPACdimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)[C@H]2[C@@]3(C)CC[C@H](OC)[C@@H](C)[C@@H]3C=C[C@@]2(C)C1
InChIInChI=1S/C22H32O6/c1-13-14-7-9-20(2)12-22(18(24)27-5,19(25)28-6)11-15(23)17(20)21(14,3)10-8-16(13)26-4/h7,9,13-14,16-17H,8,10-12H2,1-6H3/t13-,14-,16-,17+,20-,21-/m0/s1
InChIKeyYMDBIVOCZGLIGR-NUDWEQGUSA-N
MW392.49 g/mol
LogP2.94
Rot. Bonds3

About dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate

dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate (PubChem CID 23242507) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate
PubChem CID23242507
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namedimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)[C@H]2[C@@]3(C)CC[C@H](OC)[C@@H](C)[C@@H]3C=C[C@@]2(C)C1
InChIInChI=1S/C22H32O6/c1-13-14-7-9-20(2)12-22(18(24)27-5,19(25)28-6)11-15(23)17(20)21(14,3)10-8-16(13)26-4/h7,9,13-14,16-17H,8,10-12H2,1-6H3/t13-,14-,16-,17+,20-,21-/m0/s1
InChIKeyYMDBIVOCZGLIGR-NUDWEQGUSA-N
XLogP2.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate (CID 23242507) is dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC(=O)[C@H]2[C@@]3(C)CC[C@H](OC)[C@@H](C)[C@@H]3C=C[C@@]2(C)C1.
What is the InChIKey of dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate?
The InChIKey is YMDBIVOCZGLIGR-NUDWEQGUSA-N. The full InChI is InChI=1S/C22H32O6/c1-13-14-7-9-20(2)12-22(18(24)27-5,19(25)28-6)11-15(23)17(20)21(14,3)10-8-16(13)26-4/h7,9,13-14,16-17H,8,10-12H2,1-6H3/t13-,14-,16-,17+,20-,21-/m0/s1.
What are the key properties of dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate?
dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate has a molecular weight of 392.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate is sourced from PubChem (CID 23242507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).