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

C23H34O8 — CID 11212791

IUPACtrimethyl (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
SMILESCOCO[C@H]1CC[C@]2(C)[C@@H]3CCC(C(=O)OC)(C(=O)OC)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C23H34O8/c1-22-10-9-17(31-13-27-2)18(19(24)28-3)16(22)7-6-14-12-23(20(25)29-4,21(26)30-5)11-8-15(14)22/h6-7,14-18H,8-13H2,1-5H3/t14-,15-,16+,17+,18+,22-/m1/s1
InChIKeyDYCLTFMLENLJGZ-NQRGENJPSA-N
MW438.52 g/mol
LogP2.50
Rot. Bonds6

About 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

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 (PubChem CID 11212791) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrimethyl (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
PubChem CID11212791
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Nametrimethyl (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
SMILESCOCO[C@H]1CC[C@]2(C)[C@@H]3CCC(C(=O)OC)(C(=O)OC)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C23H34O8/c1-22-10-9-17(31-13-27-2)18(19(24)28-3)16(22)7-6-14-12-23(20(25)29-4,21(26)30-5)11-8-15(14)22/h6-7,14-18H,8-13H2,1-5H3/t14-,15-,16+,17+,18+,22-/m1/s1
InChIKeyDYCLTFMLENLJGZ-NQRGENJPSA-N
XLogP2.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 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 with MolForge

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Related Compounds

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
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 (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
trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
CID 11133728
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
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
dimethyl (3S,4aR,5R,8aS)-5-(methoxymethoxy)-4a-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 10895000
methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 95565492
methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 156787311
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@H]1CC[C@]2(C)[C@@H]3CCC(C(=O)OC)(C(=O)OC)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is DYCLTFMLENLJGZ-NQRGENJPSA-N. The full InChI is InChI=1S/C23H34O8/c1-22-10-9-17(31-13-27-2)18(19(24)28-3)16(22)7-6-14-12-23(20(25)29-4,21(26)30-5)11-8-15(14)22/h6-7,14-18H,8-13H2,1-5H3/t14-,15-,16+,17+,18+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11212791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).