methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate

C20H33NO6Si — CID 13006253

IUPACmethyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate
SMILESCOC(=O)[C@@]12[C@@H](O)CC[C@](C)(O)[C@@]13O[C@H]3[C@H](C#N)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33NO6Si/c1-17(2,3)28(6,7)27-14-10-12(11-21)15-20(26-15)18(4,24)9-8-13(22)19(14,20)16(23)25-5/h12-15,22,24H,8-10H2,1-7H3/t12-,13-,14+,15-,18-,19-,20+/m0/s1
InChIKeyQDJBBIYAFMWGJO-HNTHXWMSSA-N
MW411.57 g/mol
LogP2.12
Rot. Bonds3

About methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate

methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate (PubChem CID 13006253) has the molecular formula C20H33NO6Si and a molecular weight of 411.57 g/mol. Its IUPAC name is methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate
PubChem CID13006253
Molecular FormulaC20H33NO6Si
Molecular Weight411.57 g/mol
Exact Mass411.21
IUPAC Namemethyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate
SMILESCOC(=O)[C@@]12[C@@H](O)CC[C@](C)(O)[C@@]13O[C@H]3[C@H](C#N)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H33NO6Si/c1-17(2,3)28(6,7)27-14-10-12(11-21)15-20(26-15)18(4,24)9-8-13(22)19(14,20)16(23)25-5/h12-15,22,24H,8-10H2,1-7H3/t12-,13-,14+,15-,18-,19-,20+/m0/s1
InChIKeyQDJBBIYAFMWGJO-HNTHXWMSSA-N
XLogP2.12
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate with MolForge

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Related Compounds

methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate
CID 101264538
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
methyl (1S,2R,4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
CID 11478239
methyl (3aR,4S,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 102392357
(2'S,3aS,4R,6R,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopentane]-6-ol
CID 11573754
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpyrrolidin-1-ide-2-carboxylate
CID 91868283
cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxycyclohexane-1-carboxylate
CID 157320752
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
CID 175735661

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate?
The IUPAC name of methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate (CID 13006253) is methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate.
What is the SMILES notation for methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate?
The canonical SMILES for methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate is COC(=O)[C@@]12[C@@H](O)CC[C@](C)(O)[C@@]13O[C@H]3[C@H](C#N)C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate?
The InChIKey is QDJBBIYAFMWGJO-HNTHXWMSSA-N. The full InChI is InChI=1S/C20H33NO6Si/c1-17(2,3)28(6,7)27-14-10-12(11-21)15-20(26-15)18(4,24)9-8-13(22)19(14,20)16(23)25-5/h12-15,22,24H,8-10H2,1-7H3/t12-,13-,14+,15-,18-,19-,20+/m0/s1.
What are the key properties of methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate?
methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,2S,4R,4aR,5S,8S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5,8-dihydroxy-8-methyl-2,3,4,5,6,7-hexahydro-1aH-naphtho[1,8a-b]oxirene-4a-carboxylate is sourced from PubChem (CID 13006253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).