9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate

C30H36O6 — CID 11730706

IUPAC9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate
SMILESC=C(C/C=C/[C@@](O)(C(=O)OC)[C@H](O)[C@@H](C)CC)CCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H36O6/c1-5-21(3)28(32)30(34,29(33)35-4)18-10-11-20(2)16-17-27(31)36-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h6-10,12-15,18,21,26,28,32,34H,2,5,11,16-17,19H2,1,3-4H3/b18-10+/t21-,28+,30-/m0/s1
InChIKeyUZZVHYLRYIJBJH-XIWAIESQSA-N
MW492.61 g/mol
LogP4.94
Rot. Bonds12

About 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate

9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate (PubChem CID 11730706) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate.

Molecular Properties

Compound Name9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate
PubChem CID11730706
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate
SMILESC=C(C/C=C/[C@@](O)(C(=O)OC)[C@H](O)[C@@H](C)CC)CCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H36O6/c1-5-21(3)28(32)30(34,29(33)35-4)18-10-11-20(2)16-17-27(31)36-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h6-10,12-15,18,21,26,28,32,34H,2,5,11,16-17,19H2,1,3-4H3/b18-10+/t21-,28+,30-/m0/s1
InChIKeyUZZVHYLRYIJBJH-XIWAIESQSA-N
XLogP4.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate with MolForge

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Related Compounds

Flurenol-butyl
CID 40816
Methyl 9-hydroxyfluorene-9-carboxylate
CID 267210
Ethyl 9-hydroxyfluorene-9-carboxylate
CID 239080
Propan-2-yl 2,3-dihydroxy-2-(4-methylphenyl)-3-phenylpropanoate
CID 53383610
3-[9H-fluoren-9-yl(hydroxy)methyl]tetrahydrofuran-2-one
CID 366016
Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate
CID 385706
Methyl 3-(2-Acetoxyethoxy)-2-hydroxy-3,3-diphenylpropionate
CID 15379666
tert-butyl 2-(9H-fluoren-9-yl)-2-formyloxyacetate
CID 23352056
Fmoc-2-(aminooxy) acetic acid
CID 67257890
Fmoc-4-carboxylic acid
CID 90873623
3-(9H-fluorene-9-carbonyloxy)-2,2-difluoro-4-methylpentanoic acid
CID 121311774
Ethyl 2,3-dihydroxy-3,3-diphenylpropanoate
CID 226224

Frequently Asked Questions

What is the IUPAC name of 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate?
The IUPAC name of 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate (CID 11730706) is 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate.
What is the SMILES notation for 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate?
The canonical SMILES for 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate is C=C(C/C=C/[C@@](O)(C(=O)OC)[C@H](O)[C@@H](C)CC)CCC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate?
The InChIKey is UZZVHYLRYIJBJH-XIWAIESQSA-N. The full InChI is InChI=1S/C30H36O6/c1-5-21(3)28(32)30(34,29(33)35-4)18-10-11-20(2)16-17-27(31)36-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26/h6-10,12-15,18,21,26,28,32,34H,2,5,11,16-17,19H2,1,3-4H3/b18-10+/t21-,28+,30-/m0/s1.
What are the key properties of 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate?
9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate has a molecular weight of 492.61 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methylidenenon-3-enedioate is sourced from PubChem (CID 11730706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).