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

C22H34O7Si — CID 11026525

IUPACmethyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)C[C@@H]([C@@]3(C)CO3)[C@@H](O)[C@@]13O[C@@]3(C)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O7Si/c1-18(2,3)30(7,8)28-15-9-10-20(5)22(29-20)16(24)13(19(4)12-27-19)11-14(23)21(15,22)17(25)26-6/h9-10,13,15-16,24H,11-12H2,1-8H3/t13-,15-,16-,19-,20+,21-,22+/m1/s1
InChIKeyAQUGDVMGMNWADK-OQEKRNBLSA-N
MW438.59 g/mol
LogP2.37
Rot. Bonds4

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

methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate (PubChem CID 11026525) has the molecular formula C22H34O7Si and a molecular weight of 438.59 g/mol. Its IUPAC name is methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate
PubChem CID11026525
Molecular FormulaC22H34O7Si
Molecular Weight438.59 g/mol
Exact Mass438.21
IUPAC Namemethyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate
SMILESCOC(=O)[C@]12C(=O)C[C@@H]([C@@]3(C)CO3)[C@@H](O)[C@@]13O[C@@]3(C)C=C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H34O7Si/c1-18(2,3)30(7,8)28-15-9-10-20(5)22(29-20)16(24)13(19(4)12-27-19)11-14(23)21(15,22)17(25)26-6/h9-10,13,15-16,24H,11-12H2,1-8H3/t13-,15-,16-,19-,20+,21-,22+/m1/s1
InChIKeyAQUGDVMGMNWADK-OQEKRNBLSA-N
XLogP2.37
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The IUPAC name of methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate (CID 11026525) is methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate.
What is the SMILES notation for methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The canonical SMILES for methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate is COC(=O)[C@]12C(=O)C[C@@H]([C@@]3(C)CO3)[C@@H](O)[C@@]13O[C@@]3(C)C=C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The InChIKey is AQUGDVMGMNWADK-OQEKRNBLSA-N. The full InChI is InChI=1S/C22H34O7Si/c1-18(2,3)30(7,8)28-15-9-10-20(5)22(29-20)16(24)13(19(4)12-27-19)11-14(23)21(15,22)17(25)26-6/h9-10,13,15-16,24H,11-12H2,1-8H3/t13-,15-,16-,19-,20+,21-,22+/m1/s1.
What are the key properties of methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,4R,4aS,7R,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-7-[(2S)-2-methyloxiran-2-yl]-5-oxo-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate is sourced from PubChem (CID 11026525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).