methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate

C21H38O3Si — CID 57381368

IUPACmethyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate
SMILESCOC(=O)[C@@H]1CC(C(C)C)=C2O[Si](C(C)(C)C)(C(C)(C)C)[C@@H](C)[C@@H]2C1
InChIInChI=1S/C21H38O3Si/c1-13(2)16-11-15(19(22)23-10)12-17-14(3)25(20(4,5)6,21(7,8)9)24-18(16)17/h13-15,17H,11-12H2,1-10H3/t14-,15+,17-/m0/s1
InChIKeyKGRUFRMEIZVINP-UXLLHSPISA-N
MW366.62 g/mol
LogP6.06
Rot. Bonds2

About methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate

methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate (PubChem CID 57381368) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate
PubChem CID57381368
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Namemethyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate
SMILESCOC(=O)[C@@H]1CC(C(C)C)=C2O[Si](C(C)(C)C)(C(C)(C)C)[C@@H](C)[C@@H]2C1
InChIInChI=1S/C21H38O3Si/c1-13(2)16-11-15(19(22)23-10)12-17-14(3)25(20(4,5)6,21(7,8)9)24-18(16)17/h13-15,17H,11-12H2,1-10H3/t14-,15+,17-/m0/s1
InChIKeyKGRUFRMEIZVINP-UXLLHSPISA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate with MolForge

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Related Compounds

(3aR,7aR)-4-methyl-5-tri(propan-2-yl)silyloxy-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101879438
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclohex-3-ene-1-carboxylate
CID 173565278
methyl (3aS,4S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 11438324
ethyl (3aS,4R,5R)-5-methyl-7-trimethylsilyloxy-2,3,3a,4,5,6-hexahydro-1H-indene-4-carboxylate
CID 16085750
diethyl (3S,3aR,4S,5R)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-4,5-dicarboxylate
CID 57381367
ethyl 2-[(3aR,4R,7aS)-1,1,7-trimethyl-3-oxo-6-tri(propan-2-yl)silyloxy-3a,4,5,7a-tetrahydro-2-benzofuran-4-yl]acetate
CID 101879435

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate?
The IUPAC name of methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate (CID 57381368) is methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate.
What is the SMILES notation for methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate?
The canonical SMILES for methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate is COC(=O)[C@@H]1CC(C(C)C)=C2O[Si](C(C)(C)C)(C(C)(C)C)[C@@H](C)[C@@H]2C1.
What is the InChIKey of methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate?
The InChIKey is KGRUFRMEIZVINP-UXLLHSPISA-N. The full InChI is InChI=1S/C21H38O3Si/c1-13(2)16-11-15(19(22)23-10)12-17-14(3)25(20(4,5)6,21(7,8)9)24-18(16)17/h13-15,17H,11-12H2,1-10H3/t14-,15+,17-/m0/s1.
What are the key properties of methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate?
methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate has a molecular weight of 366.62 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR,5S)-2,2-ditert-butyl-3-methyl-7-propan-2-yl-3a,4,5,6-tetrahydro-3H-1,2-benzoxasilole-5-carboxylate is sourced from PubChem (CID 57381368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).