methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C28H50O7Si — CID 11409908

IUPACmethyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2CCC(=O)CCC(OC)OC
InChIInChI=1S/C28H50O7Si/c1-26(2,3)36(9,10)35-21-18-22-27(4,16-11-17-28(22,5)25(31)34-8)20(24(21)30)14-12-19(29)13-15-23(32-6)33-7/h20-23H,11-18H2,1-10H3/t20-,21+,22+,27+,28-/m0/s1
InChIKeyGMCXFEZOXOISNW-BCYBXAMJSA-N
MW526.79 g/mol
LogP5.70
Rot. Bonds11

About methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11409908) has the molecular formula C28H50O7Si and a molecular weight of 526.79 g/mol. Its IUPAC name is methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11409908
Molecular FormulaC28H50O7Si
Molecular Weight526.79 g/mol
Exact Mass526.33
IUPAC Namemethyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2CCC(=O)CCC(OC)OC
InChIInChI=1S/C28H50O7Si/c1-26(2,3)36(9,10)35-21-18-22-27(4,16-11-17-28(22,5)25(31)34-8)20(24(21)30)14-12-19(29)13-15-23(32-6)33-7/h20-23H,11-18H2,1-10H3/t20-,21+,22+,27+,28-/m0/s1
InChIKeyGMCXFEZOXOISNW-BCYBXAMJSA-N
XLogP5.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11409908) is methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2CCC(=O)CCC(OC)OC.
What is the InChIKey of methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is GMCXFEZOXOISNW-BCYBXAMJSA-N. The full InChI is InChI=1S/C28H50O7Si/c1-26(2,3)36(9,10)35-21-18-22-27(4,16-11-17-28(22,5)25(31)34-8)20(24(21)30)14-12-19(29)13-15-23(32-6)33-7/h20-23H,11-18H2,1-10H3/t20-,21+,22+,27+,28-/m0/s1.
What are the key properties of methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 526.79 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(6,6-dimethoxy-3-oxohexyl)-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11409908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).