methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate

C19H30O5Si — CID 11143091

IUPACmethyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC(C)=C1C(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O5Si/c1-12-8-10-14(21)19(17(22)23-5)15(11-9-13(20)16(12)19)24-25(6,7)18(2,3)4/h15H,8-11H2,1-7H3/t15-,19-/m1/s1
InChIKeyHPISTJQNBIZAIA-DNVCBOLYSA-N
MW366.53 g/mol
LogP3.58
Rot. Bonds3

About methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate

methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate (PubChem CID 11143091) has the molecular formula C19H30O5Si and a molecular weight of 366.53 g/mol. Its IUPAC name is methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate
PubChem CID11143091
Molecular FormulaC19H30O5Si
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Namemethyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC(C)=C1C(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O5Si/c1-12-8-10-14(21)19(17(22)23-5)15(11-9-13(20)16(12)19)24-25(6,7)18(2,3)4/h15H,8-11H2,1-7H3/t15-,19-/m1/s1
InChIKeyHPISTJQNBIZAIA-DNVCBOLYSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S,4aR,5S,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-1-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
CID 10864932
methyl (4R,4aS,5S)-4,5-dihydroxy-1-methyl-8-oxo-2,3,4,5,6,7-hexahydronaphthalene-4a-carboxylate
CID 11054201
ethyl (4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 11326064
methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate
CID 15460074
4-[5-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]butan-2-yl acetate
CID 21604593

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate (CID 11143091) is methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate is COC(=O)[C@@]12C(=O)CCC(C)=C1C(=O)CC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate?
The InChIKey is HPISTJQNBIZAIA-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H30O5Si/c1-12-8-10-14(21)19(17(22)23-5)15(11-9-13(20)16(12)19)24-25(6,7)18(2,3)4/h15H,8-11H2,1-7H3/t15-,19-/m1/s1.
What are the key properties of methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate?
methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate has a molecular weight of 366.53 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1,5-dioxo-3,4,6,7-tetrahydro-2H-naphthalene-4a-carboxylate is sourced from PubChem (CID 11143091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).