prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate

C23H38O5Si — CID 138980418

IUPACprop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
SMILESC=CCOC(=O)C1C[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H](OC)[C@]2(C=C)C1=O
InChIInChI=1S/C23H38O5Si/c1-9-13-27-21(25)17-14-18-16(15-28-29(7,8)22(3,4)5)11-12-19(26-6)23(18,10-2)20(17)24/h9-10,16-19H,1-2,11-15H2,3-8H3/t16-,17?,18+,19-,23+/m0/s1
InChIKeyHASWAGRMJKYFMA-BRMSFHTHSA-N
MW422.64 g/mol
LogP4.54
Rot. Bonds8

About prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate

prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate (PubChem CID 138980418) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
PubChem CID138980418
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Nameprop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
SMILESC=CCOC(=O)C1C[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H](OC)[C@]2(C=C)C1=O
InChIInChI=1S/C23H38O5Si/c1-9-13-27-21(25)17-14-18-16(15-28-29(7,8)22(3,4)5)11-12-19(26-6)23(18,10-2)20(17)24/h9-10,16-19H,1-2,11-15H2,3-8H3/t16-,17?,18+,19-,23+/m0/s1
InChIKeyHASWAGRMJKYFMA-BRMSFHTHSA-N
XLogP4.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.54
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The IUPAC name of prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate (CID 138980418) is prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The canonical SMILES for prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate is C=CCOC(=O)C1C[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H](OC)[C@]2(C=C)C1=O.
What is the InChIKey of prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
The InChIKey is HASWAGRMJKYFMA-BRMSFHTHSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-9-13-27-21(25)17-14-18-16(15-28-29(7,8)22(3,4)5)11-12-19(26-6)23(18,10-2)20(17)24/h9-10,16-19H,1-2,11-15H2,3-8H3/t16-,17?,18+,19-,23+/m0/s1.
What are the key properties of prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate?
prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate has a molecular weight of 422.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aR,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a-ethenyl-4-methoxy-3-oxo-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 138980418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).