methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)

C44H64O6Y2-2 — CID 162052332

IUPACmethyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)
SMILESCOC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(C=O)C[C-](C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(CO)C[C-](C)[C@]1(C)CC2.[Y].[Y]
InChIInChI=1S/C22H33O3.C22H31O3.2Y/c2*1-14(2)17-8-9-22(20(24)25-5)11-10-21(4)15(3)12-16(13-23)6-7-18(21)19(17)22;;/h6,14,18,23H,7-13H2,1-5H3;6,13-14,18H,7-12H2,1-5H3;;/q2*-1;;/t2*18-,21+,22+;;/m11../s1
InChIKeyVUOJXDVZMJFLCU-IBBFURQHSA-N
MW866.80 g/mol
LogP9.43
Rot. Bonds6

About methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)

methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium) (PubChem CID 162052332) has the molecular formula C44H64O6Y2-2 and a molecular weight of 866.80 g/mol. Its IUPAC name is methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium).

Molecular Properties

Compound Namemethyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)
PubChem CID162052332
Molecular FormulaC44H64O6Y2-2
Molecular Weight866.80 g/mol
Exact Mass866.28
IUPAC Namemethyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)
SMILESCOC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(C=O)C[C-](C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(CO)C[C-](C)[C@]1(C)CC2.[Y].[Y]
InChIInChI=1S/C22H33O3.C22H31O3.2Y/c2*1-14(2)17-8-9-22(20(24)25-5)11-10-21(4)15(3)12-16(13-23)6-7-18(21)19(17)22;;/h6,14,18,23H,7-13H2,1-5H3;6,13-14,18H,7-12H2,1-5H3;;/q2*-1;;/t2*18-,21+,22+;;/m11../s1
InChIKeyVUOJXDVZMJFLCU-IBBFURQHSA-N
XLogP9.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.80
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)?
The IUPAC name of methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium) (CID 162052332) is methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium).
What is the SMILES notation for methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)?
The canonical SMILES for methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium) is COC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(C=O)C[C-](C)[C@]1(C)CC2.COC(=O)[C@]12CCC(C(C)C)=C1[C@H]1CC=C(CO)C[C-](C)[C@]1(C)CC2.[Y].[Y].
What is the InChIKey of methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)?
The InChIKey is VUOJXDVZMJFLCU-IBBFURQHSA-N. The full InChI is InChI=1S/C22H33O3.C22H31O3.2Y/c2*1-14(2)17-8-9-22(20(24)25-5)11-10-21(4)15(3)12-16(13-23)6-7-18(21)19(17)22;;/h6,14,18,23H,7-13H2,1-5H3;6,13-14,18H,7-12H2,1-5H3;;/q2*-1;;/t2*18-,21+,22+;;/m11../s1.
What are the key properties of methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)?
methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium) has a molecular weight of 866.80 g/mol, XLogP of 9.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium) is sourced from PubChem (CID 162052332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).