tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

C23H25FO10 — CID 54733008

IUPACtetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@@H]1C[C@H](c1ccc(F)cc1)[C@@H]2C(=O)OC
InChIInChI=1S/C23H25FO10/c1-31-19(26)14-13-9-12(10-5-7-11(24)8-6-10)15(20(27)32-2)23(30,16(13)21(28)33-3)17(18(14)25)22(29)34-4/h5-8,12-13,15-17,25,30H,9H2,1-4H3/t12-,13-,15-,16-,17?,23-/m1/s1
InChIKeyCJOIBKMLPOXBIQ-DZMOZQEXSA-N
MW480.44 g/mol
LogP1.03
Rot. Bonds5

About tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (PubChem CID 54733008) has the molecular formula C23H25FO10 and a molecular weight of 480.44 g/mol. Its IUPAC name is tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
PubChem CID54733008
Molecular FormulaC23H25FO10
Molecular Weight480.44 g/mol
Exact Mass480.14
IUPAC Nametetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@@H]1C[C@H](c1ccc(F)cc1)[C@@H]2C(=O)OC
InChIInChI=1S/C23H25FO10/c1-31-19(26)14-13-9-12(10-5-7-11(24)8-6-10)15(20(27)32-2)23(30,16(13)21(28)33-3)17(18(14)25)22(29)34-4/h5-8,12-13,15-17,25,30H,9H2,1-4H3/t12-,13-,15-,16-,17?,23-/m1/s1
InChIKeyCJOIBKMLPOXBIQ-DZMOZQEXSA-N
XLogP1.03
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The IUPAC name of tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (CID 54733008) is tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is COC(=O)C1=C(O)C(C(=O)OC)[C@]2(O)[C@@H](C(=O)OC)[C@@H]1C[C@H](c1ccc(F)cc1)[C@@H]2C(=O)OC.
What is the InChIKey of tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The InChIKey is CJOIBKMLPOXBIQ-DZMOZQEXSA-N. The full InChI is InChI=1S/C23H25FO10/c1-31-19(26)14-13-9-12(10-5-7-11(24)8-6-10)15(20(27)32-2)23(30,16(13)21(28)33-3)17(18(14)25)22(29)34-4/h5-8,12-13,15-17,25,30H,9H2,1-4H3/t12-,13-,15-,16-,17?,23-/m1/s1.
What are the key properties of tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate has a molecular weight of 480.44 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,5R,6S,7S,9S)-7-(4-fluorophenyl)-3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is sourced from PubChem (CID 54733008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).