ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate

C18H32O5Si — CID 12816909

IUPACethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H32O5Si/c1-7-21-17(20)9-12-8-13-14(15(19)10-16(13)23-12)11-22-24(5,6)18(2,3)4/h9,13-16,19H,7-8,10-11H2,1-6H3/b12-9+/t13-,14-,15-,16+/m1/s1
InChIKeyOXTGUACOJIYPON-KKMCVXANSA-N
MW356.54 g/mol
LogP3.24
Rot. Bonds5

About ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate

ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate (PubChem CID 12816909) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate
PubChem CID12816909
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Nameethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C18H32O5Si/c1-7-21-17(20)9-12-8-13-14(15(19)10-16(13)23-12)11-22-24(5,6)18(2,3)4/h9,13-16,19H,7-8,10-11H2,1-6H3/b12-9+/t13-,14-,15-,16+/m1/s1
InChIKeyOXTGUACOJIYPON-KKMCVXANSA-N
XLogP3.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate (CID 12816909) is ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate is CCOC(=O)/C=C1\C[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)C[C@@H]2O1.
What is the InChIKey of ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate?
The InChIKey is OXTGUACOJIYPON-KKMCVXANSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-7-21-17(20)9-12-8-13-14(15(19)10-16(13)23-12)11-22-24(5,6)18(2,3)4/h9,13-16,19H,7-8,10-11H2,1-6H3/b12-9+/t13-,14-,15-,16+/m1/s1.
What are the key properties of ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate?
ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate has a molecular weight of 356.54 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]acetate is sourced from PubChem (CID 12816909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).