bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate

C50H68O7Si — CID 100998281

IUPACbis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate
SMILESCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(COC(=O)c3ccc(O[Si](C)(C)C(C)(C)C)cc3C(=O)OC[C@@]3(C)CCC[C@]4(C)c5cc(OC)ccc5CCC34)C1CC2
InChIInChI=1S/C50H68O7Si/c1-46(2,3)58(10,11)57-37-20-21-38(44(51)55-31-47(4)24-12-26-49(6)40-29-35(53-8)18-14-33(40)16-22-42(47)49)39(28-37)45(52)56-32-48(5)25-13-27-50(7)41-30-36(54-9)19-15-34(41)17-23-43(48)50/h14-15,18-21,28-30,42-43H,12-13,16-17,22-27,31-32H2,1-11H3/t42?,43?,47-,48-,49-,50-/m1/s1
InChIKeyIXDSZIOIRZDAKQ-LIHMNSSJSA-N
MW809.17 g/mol
LogP11.82
Rot. Bonds10

About bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate

bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate (PubChem CID 100998281) has the molecular formula C50H68O7Si and a molecular weight of 809.17 g/mol. Its IUPAC name is bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate
PubChem CID100998281
Molecular FormulaC50H68O7Si
Molecular Weight809.17 g/mol
Exact Mass808.47
IUPAC Namebis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate
SMILESCOc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(COC(=O)c3ccc(O[Si](C)(C)C(C)(C)C)cc3C(=O)OC[C@@]3(C)CCC[C@]4(C)c5cc(OC)ccc5CCC34)C1CC2
InChIInChI=1S/C50H68O7Si/c1-46(2,3)58(10,11)57-37-20-21-38(44(51)55-31-47(4)24-12-26-49(6)40-29-35(53-8)18-14-33(40)16-22-42(47)49)39(28-37)45(52)56-32-48(5)25-13-27-50(7)41-30-36(54-9)19-15-34(41)17-23-43(48)50/h14-15,18-21,28-30,42-43H,12-13,16-17,22-27,31-32H2,1-11H3/t42?,43?,47-,48-,49-,50-/m1/s1
InChIKeyIXDSZIOIRZDAKQ-LIHMNSSJSA-N
XLogP11.82
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.17
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate?
The IUPAC name of bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate (CID 100998281) is bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate.
What is the SMILES notation for bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate?
The canonical SMILES for bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate is COc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(COC(=O)c3ccc(O[Si](C)(C)C(C)(C)C)cc3C(=O)OC[C@@]3(C)CCC[C@]4(C)c5cc(OC)ccc5CCC34)C1CC2.
What is the InChIKey of bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate?
The InChIKey is IXDSZIOIRZDAKQ-LIHMNSSJSA-N. The full InChI is InChI=1S/C50H68O7Si/c1-46(2,3)58(10,11)57-37-20-21-38(44(51)55-31-47(4)24-12-26-49(6)40-29-35(53-8)18-14-33(40)16-22-42(47)49)39(28-37)45(52)56-32-48(5)25-13-27-50(7)41-30-36(54-9)19-15-34(41)17-23-43(48)50/h14-15,18-21,28-30,42-43H,12-13,16-17,22-27,31-32H2,1-11H3/t42?,43?,47-,48-,49-,50-/m1/s1.
What are the key properties of bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate?
bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate has a molecular weight of 809.17 g/mol, XLogP of 11.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1S,4aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl] 4-[tert-butyl(dimethyl)silyl]oxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 100998281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).