[(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane

C30H52O3Si — CID 58601705

IUPAC[(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane
SMILES[2H]C1=C[C@@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4[C@H](C)C[C@H](C)C[C@H]4[C@]3(C)C=C(OC)[C@@]2(C)C([2H])(C)O1
InChIInChI=1S/C30H52O3Si/c1-19-15-20(2)22-17-24(33-34(11,12)27(4,5)6)26-28(7,23(22)16-19)18-25(31-10)30(9)21(3)32-14-13-29(26,30)8/h13-14,18-24,26H,15-17H2,1-12H3/t19-,20+,21?,22+,23+,24-,26-,28-,29-,30+/m0/s1/i14D,21D
InChIKeyFVMNYRGKKWYCTL-RUQBDKEYSA-N
MW490.84 g/mol
LogP8.19
Rot. Bonds3

About [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane

[(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 58601705) has the molecular formula C30H52O3Si and a molecular weight of 490.84 g/mol. Its IUPAC name is [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID58601705
Molecular FormulaC30H52O3Si
Molecular Weight490.84 g/mol
Exact Mass490.38
IUPAC Name[(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane
SMILES[2H]C1=C[C@@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4[C@H](C)C[C@H](C)C[C@H]4[C@]3(C)C=C(OC)[C@@]2(C)C([2H])(C)O1
InChIInChI=1S/C30H52O3Si/c1-19-15-20(2)22-17-24(33-34(11,12)27(4,5)6)26-28(7,23(22)16-19)18-25(31-10)30(9)21(3)32-14-13-29(26,30)8/h13-14,18-24,26H,15-17H2,1-12H3/t19-,20+,21?,22+,23+,24-,26-,28-,29-,30+/m0/s1/i14D,21D
InChIKeyFVMNYRGKKWYCTL-RUQBDKEYSA-N
XLogP8.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane (CID 58601705) is [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane is [2H]C1=C[C@@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4[C@H](C)C[C@H](C)C[C@H]4[C@]3(C)C=C(OC)[C@@]2(C)C([2H])(C)O1.
What is the InChIKey of [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FVMNYRGKKWYCTL-RUQBDKEYSA-N. The full InChI is InChI=1S/C30H52O3Si/c1-19-15-20(2)22-17-24(33-34(11,12)27(4,5)6)26-28(7,23(22)16-19)18-25(31-10)30(9)21(3)32-14-13-29(26,30)8/h13-14,18-24,26H,15-17H2,1-12H3/t19-,20+,21?,22+,23+,24-,26-,28-,29-,30+/m0/s1/i14D,21D.
What are the key properties of [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane?
[(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 490.84 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bS,5S,6aR,7R,9S,10aR,10bS,12aR)-1,3-dideuterio-12-methoxy-1,4a,7,9,10b,12a-hexamethyl-5,6,6a,7,8,9,10,10a-octahydro-4bH-naphtho[2,1-f]isochromen-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58601705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).