methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate

C25H36O5Si — CID 66577095

IUPACmethyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CC[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C=C[C@H]2OCc1ccccc1
InChIInChI=1S/C25H36O5Si/c1-24(2,3)31(5,6)30-17-19-12-15-22(29-16-18-10-8-7-9-11-18)25(23(27)28-4)20(19)13-14-21(25)26/h7-12,15,19-20,22H,13-14,16-17H2,1-6H3/t19-,20+,22-,25+/m1/s1
InChIKeyXNVRPQNKHQLYCM-GFMPLVLUSA-N
MW444.64 g/mol
LogP4.92
Rot. Bonds7

About methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate

methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 66577095) has the molecular formula C25H36O5Si and a molecular weight of 444.64 g/mol. Its IUPAC name is methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
PubChem CID66577095
Molecular FormulaC25H36O5Si
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Namemethyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC(=O)[C@]12C(=O)CC[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C=C[C@H]2OCc1ccccc1
InChIInChI=1S/C25H36O5Si/c1-24(2,3)31(5,6)30-17-19-12-15-22(29-16-18-10-8-7-9-11-18)25(23(27)28-4)20(19)13-14-21(25)26/h7-12,15,19-20,22H,13-14,16-17H2,1-6H3/t19-,20+,22-,25+/m1/s1
InChIKeyXNVRPQNKHQLYCM-GFMPLVLUSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate (CID 66577095) is methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate is COC(=O)[C@]12C(=O)CC[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C=C[C@H]2OCc1ccccc1.
What is the InChIKey of methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is XNVRPQNKHQLYCM-GFMPLVLUSA-N. The full InChI is InChI=1S/C25H36O5Si/c1-24(2,3)31(5,6)30-17-19-12-15-22(29-16-18-10-8-7-9-11-18)25(23(27)28-4)20(19)13-14-21(25)26/h7-12,15,19-20,22H,13-14,16-17H2,1-6H3/t19-,20+,22-,25+/m1/s1.
What are the key properties of methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate has a molecular weight of 444.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,7S,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-phenylmethoxy-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 66577095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).