methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate

C19H32O6Si — CID 11090298

IUPACmethyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC[C@](C)(O)[C@]13O[C@@H]3CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O6Si/c1-16(2,3)26(6,7)25-13-8-9-14-19(24-14)17(4,22)11-10-12(20)18(13,19)15(21)23-5/h13-14,22H,8-11H2,1-7H3/t13-,14-,17+,18+,19+/m1/s1
InChIKeyYBVWTMFYLOEMOY-CUDZTTRCSA-N
MW384.55 g/mol
LogP2.58
Rot. Bonds3

About methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate

methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate (PubChem CID 11090298) has the molecular formula C19H32O6Si and a molecular weight of 384.55 g/mol. Its IUPAC name is methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate
PubChem CID11090298
Molecular FormulaC19H32O6Si
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Namemethyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CC[C@](C)(O)[C@]13O[C@@H]3CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32O6Si/c1-16(2,3)26(6,7)25-13-8-9-14-19(24-14)17(4,22)11-10-12(20)18(13,19)15(21)23-5/h13-14,22H,8-11H2,1-7H3/t13-,14-,17+,18+,19+/m1/s1
InChIKeyYBVWTMFYLOEMOY-CUDZTTRCSA-N
XLogP2.58
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The IUPAC name of methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate (CID 11090298) is methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate.
What is the SMILES notation for methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The canonical SMILES for methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate is COC(=O)[C@@]12C(=O)CC[C@](C)(O)[C@]13O[C@@H]3CC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The InChIKey is YBVWTMFYLOEMOY-CUDZTTRCSA-N. The full InChI is InChI=1S/C19H32O6Si/c1-16(2,3)26(6,7)25-13-8-9-14-19(24-14)17(4,22)11-10-12(20)18(13,19)15(21)23-5/h13-14,22H,8-11H2,1-7H3/t13-,14-,17+,18+,19+/m1/s1.
What are the key properties of methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate has a molecular weight of 384.55 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,4R,4aR,8S,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-8-methyl-5-oxo-1a,2,3,4,6,7-hexahydronaphtho[1,8a-b]oxirene-4a-carboxylate is sourced from PubChem (CID 11090298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).