(3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one

C15H26O3Si — CID 134880202

IUPAC(3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@@H]2OC(=O)C[C@@H]2C1
InChIInChI=1S/C15H26O3Si/c1-15(2,3)19(4,5)18-12-7-6-8-13-11(9-12)10-14(16)17-13/h6-7,11-13H,8-10H2,1-5H3/t11-,12+,13-/m0/s1
InChIKeyZNOQZLZLHPINNH-XQQFMLRXSA-N
MW282.46 g/mol
LogP3.66
Rot. Bonds2

About (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one

(3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 134880202) has the molecular formula C15H26O3Si and a molecular weight of 282.46 g/mol. Its IUPAC name is (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID134880202
Molecular FormulaC15H26O3Si
Molecular Weight282.46 g/mol
Exact Mass282.17
IUPAC Name(3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@@H]2OC(=O)C[C@@H]2C1
InChIInChI=1S/C15H26O3Si/c1-15(2,3)19(4,5)18-12-7-6-8-13-11(9-12)10-14(16)17-13/h6-7,11-13H,8-10H2,1-5H3/t11-,12+,13-/m0/s1
InChIKeyZNOQZLZLHPINNH-XQQFMLRXSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 11380222
methyl (3S,3aR,7R,7aR)-3-methyl-1-oxo-7-trimethylsilyloxy-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134980021
(3aS,4S,5R,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 140680370
(3aR,4R,5S,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 140680373
(3aS,4S,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 140680374
(3aR,4R,5R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 140680375
methyl 2-[(1S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 140749956
4,4-Bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]oct-2-en-7-one
CID 144108295
(3aR,4R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 173679405
methyl 2-[(1S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 10969821
[(3aR,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl] acetate
CID 21638503
ethyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]acetate
CID 53493946

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 134880202) is (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C=CC[C@@H]2OC(=O)C[C@@H]2C1.
What is the InChIKey of (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is ZNOQZLZLHPINNH-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H26O3Si/c1-15(2,3)19(4,5)18-12-7-6-8-13-11(9-12)10-14(16)17-13/h6-7,11-13H,8-10H2,1-5H3/t11-,12+,13-/m0/s1.
What are the key properties of (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 282.46 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 134880202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).