dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate

C22H32O7 — CID 100940980

IUPACdimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate
SMILESCOCO[C@@H]1CC[C@@]2(C)C3C(=O)CC(C(=O)OC)(C(=O)OC)CC3C=C[C@@H]2[C@H]1C
InChIInChI=1S/C22H32O7/c1-13-15-7-6-14-10-22(19(24)27-4,20(25)28-5)11-16(23)18(14)21(15,2)9-8-17(13)29-12-26-3/h6-7,13-15,17-18H,8-12H2,1-5H3/t13-,14?,15-,17-,18?,21-/m1/s1
InChIKeyJNIJYGHBWUABHT-XGDJTNGTSA-N
MW408.49 g/mol
LogP2.53
Rot. Bonds5

About dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate

dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate (PubChem CID 100940980) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate
PubChem CID100940980
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Namedimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate
SMILESCOCO[C@@H]1CC[C@@]2(C)C3C(=O)CC(C(=O)OC)(C(=O)OC)CC3C=C[C@@H]2[C@H]1C
InChIInChI=1S/C22H32O7/c1-13-15-7-6-14-10-22(19(24)27-4,20(25)28-5)11-16(23)18(14)21(15,2)9-8-17(13)29-12-26-3/h6-7,13-15,17-18H,8-12H2,1-5H3/t13-,14?,15-,17-,18?,21-/m1/s1
InChIKeyJNIJYGHBWUABHT-XGDJTNGTSA-N
XLogP2.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate with MolForge

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Related Compounds

trimethyl (1S,2S,4aR,4bR,8aS,10aS)-2-(methoxymethoxy)-4a-methyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1,7,7-tricarboxylate
CID 11212791
trimethyl (1S,2R,4aR,4bR,8aS,10aS)-2-(methoxymethoxy)-4a-methyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1,7,7-tricarboxylate
CID 10873840
tetramethyl (4aS,4bS,8aS,10aS)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate
CID 102354854
methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate
CID 10992184
dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 102504790
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240
dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101077401
dimethyl (3aR,6S)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101441625
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
methyl (4aR,4bR,7R,8R,8aR,10aS)-7-(2,2-dimethylpropanoyloxymethyl)-2-hydroxy-8-(methoxymethoxy)-1,1,4a-trimethyl-5-oxo-4b,6,7,8,8a,10a-hexahydro-4H-phenanthrene-3-carboxylate
CID 54676751

Frequently Asked Questions

What is the IUPAC name of dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate?
The IUPAC name of dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate (CID 100940980) is dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate is COCO[C@@H]1CC[C@@]2(C)C3C(=O)CC(C(=O)OC)(C(=O)OC)CC3C=C[C@@H]2[C@H]1C.
What is the InChIKey of dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate?
The InChIKey is JNIJYGHBWUABHT-XGDJTNGTSA-N. The full InChI is InChI=1S/C22H32O7/c1-13-15-7-6-14-10-22(19(24)27-4,20(25)28-5)11-16(23)18(14)21(15,2)9-8-17(13)29-12-26-3/h6-7,13-15,17-18H,8-12H2,1-5H3/t13-,14?,15-,17-,18?,21-/m1/s1.
What are the key properties of dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate?
dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate has a molecular weight of 408.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate is sourced from PubChem (CID 100940980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).