[(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane

C35H64O4Si2 — CID 102598720

IUPAC[(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@]2(C)C=C(OC)[C@@]2(C)[C@@H](C)OC=C[C@@]12C
InChIInChI=1S/C35H64O4Si2/c1-15-41(16-2,17-3)39-28-21-24(4)20-27-26(28)22-29(38-40(13,14)32(6,7)8)31-33(27,9)23-30(36-12)35(11)25(5)37-19-18-34(31,35)10/h18-19,23-29,31H,15-17,20-22H2,1-14H3/t24-,25-,26+,27-,28-,29+,31+,33+,34+,35-/m1/s1
InChIKeyQQFZOTGANMHXLB-JSHCJDCQSA-N
MW605.07 g/mol
LogP9.94
Rot. Bonds8

About [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane

[(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane (PubChem CID 102598720) has the molecular formula C35H64O4Si2 and a molecular weight of 605.07 g/mol. Its IUPAC name is [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane
PubChem CID102598720
Molecular FormulaC35H64O4Si2
Molecular Weight605.07 g/mol
Exact Mass604.43
IUPAC Name[(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@]2(C)C=C(OC)[C@@]2(C)[C@@H](C)OC=C[C@@]12C
InChIInChI=1S/C35H64O4Si2/c1-15-41(16-2,17-3)39-28-21-24(4)20-27-26(28)22-29(38-40(13,14)32(6,7)8)31-33(27,9)23-30(36-12)35(11)25(5)37-19-18-34(31,35)10/h18-19,23-29,31H,15-17,20-22H2,1-14H3/t24-,25-,26+,27-,28-,29+,31+,33+,34+,35-/m1/s1
InChIKeyQQFZOTGANMHXLB-JSHCJDCQSA-N
XLogP9.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane?
The IUPAC name of [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane (CID 102598720) is [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane.
What is the SMILES notation for [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane?
The canonical SMILES for [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@@H]1C[C@H](C)C[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1[C@@]2(C)C=C(OC)[C@@]2(C)[C@@H](C)OC=C[C@@]12C.
What is the InChIKey of [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane?
The InChIKey is QQFZOTGANMHXLB-JSHCJDCQSA-N. The full InChI is InChI=1S/C35H64O4Si2/c1-15-41(16-2,17-3)39-28-21-24(4)20-27-26(28)22-29(38-40(13,14)32(6,7)8)31-33(27,9)23-30(36-12)35(11)25(5)37-19-18-34(31,35)10/h18-19,23-29,31H,15-17,20-22H2,1-14H3/t24-,25-,26+,27-,28-,29+,31+,33+,34+,35-/m1/s1.
What are the key properties of [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane?
[(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane has a molecular weight of 605.07 g/mol, XLogP of 9.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,4bS,5S,6aS,7R,9R,10aR,10bS,12aR)-5-[tert-butyl(dimethyl)silyl]oxy-12-methoxy-1,4a,9,10b,12a-pentamethyl-1,4b,5,6,6a,7,8,9,10,10a-decahydronaphtho[2,1-f]isochromen-7-yl]oxy-triethylsilane is sourced from PubChem (CID 102598720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).