trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate

C21H26O6 — CID 163092544

IUPACtrimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](C(=O)OC)[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C
InChIInChI=1S/C21H26O6/c1-20-9-6-10-21(2,19(24)27-5)16(20)15(18(23)26-4)13-11-12(17(22)25-3)7-8-14(13)20/h7-8,11,15-16H,6,9-10H2,1-5H3/t15-,16-,20-,21+/m0/s1
InChIKeyYNEPSWZBQIGSBT-SNHGZMDHSA-N
MW374.43 g/mol
LogP2.98
Rot. Bonds3

About trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate

trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate (PubChem CID 163092544) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate
PubChem CID163092544
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Nametrimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](C(=O)OC)[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C
InChIInChI=1S/C21H26O6/c1-20-9-6-10-21(2,19(24)27-5)16(20)15(18(23)26-4)13-11-12(17(22)25-3)7-8-14(13)20/h7-8,11,15-16H,6,9-10H2,1-5H3/t15-,16-,20-,21+/m0/s1
InChIKeyYNEPSWZBQIGSBT-SNHGZMDHSA-N
XLogP2.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate
CID 163051770
methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 92522923
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1R,4aS,10aR)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 22296388
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
methyl 5-hydroxy-5-methyl-8-propan-2-yl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 162953914
methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 170988495

Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate?
The IUPAC name of trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate (CID 163092544) is trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate.
What is the SMILES notation for trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate?
The canonical SMILES for trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate is COC(=O)c1ccc2c(c1)[C@H](C(=O)OC)[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C.
What is the InChIKey of trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate?
The InChIKey is YNEPSWZBQIGSBT-SNHGZMDHSA-N. The full InChI is InChI=1S/C21H26O6/c1-20-9-6-10-21(2,19(24)27-5)16(20)15(18(23)26-4)13-11-12(17(22)25-3)7-8-14(13)20/h7-8,11,15-16H,6,9-10H2,1-5H3/t15-,16-,20-,21+/m0/s1.
What are the key properties of trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate?
trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate has a molecular weight of 374.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate is sourced from PubChem (CID 163092544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).