methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate

C19H32O4Si — CID 134835118

IUPACmethyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H32O4Si/c1-12-8-9-13-14(20)10-11-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h8-9,12-13,15-17H,10-11H2,1-7H3/t12-,13-,15-,16-,17+/m0/s1
InChIKeyQHXSZCRYTZEYJA-XPYWIHLFSA-N
MW352.55 g/mol
LogP3.97
Rot. Bonds3

About methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate

methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 134835118) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID134835118
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Namemethyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H32O4Si/c1-12-8-9-13-14(20)10-11-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h8-9,12-13,15-17H,10-11H2,1-7H3/t12-,13-,15-,16-,17+/m0/s1
InChIKeyQHXSZCRYTZEYJA-XPYWIHLFSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate (CID 134835118) is methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate is COC(=O)[C@@H]1[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@@H]2C=C[C@@H]1C.
What is the InChIKey of methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is QHXSZCRYTZEYJA-XPYWIHLFSA-N. The full InChI is InChI=1S/C19H32O4Si/c1-12-8-9-13-14(20)10-11-15(17(13)16(12)18(21)22-5)23-24(6,7)19(2,3)4/h8-9,12-13,15-17H,10-11H2,1-7H3/t12-,13-,15-,16-,17+/m0/s1.
What are the key properties of methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate?
methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 352.55 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4aR,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-2,4a,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 134835118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).