[(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane

C31H56O4Si3 — CID 10325838

IUPAC[(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C)O3)[C@H]2C(O[Si](C)(C)C)=C1
InChIInChI=1S/C31H56O4Si3/c1-22-18-24-15-14-23(2)27(30(24)28(19-22)34-36(6,7)8)17-16-25-20-26(33-38(12,13)31(3,4)5)21-29(32-25)35-37(9,10)11/h14-15,18-19,21-23,25-27,30H,16-17,20H2,1-13H3/t22-,23-,25+,26+,27-,30-/m0/s1
InChIKeyAAJFIYZWEGGNHP-KGIIIDFZSA-N
MW577.04 g/mol
LogP9.39
Rot. Bonds9

About [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane

[(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane (PubChem CID 10325838) has the molecular formula C31H56O4Si3 and a molecular weight of 577.04 g/mol. Its IUPAC name is [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane
PubChem CID10325838
Molecular FormulaC31H56O4Si3
Molecular Weight577.04 g/mol
Exact Mass576.35
IUPAC Name[(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C)O3)[C@H]2C(O[Si](C)(C)C)=C1
InChIInChI=1S/C31H56O4Si3/c1-22-18-24-15-14-23(2)27(30(24)28(19-22)34-36(6,7)8)17-16-25-20-26(33-38(12,13)31(3,4)5)21-29(32-25)35-37(9,10)11/h14-15,18-19,21-23,25-27,30H,16-17,20H2,1-13H3/t22-,23-,25+,26+,27-,30-/m0/s1
InChIKeyAAJFIYZWEGGNHP-KGIIIDFZSA-N
XLogP9.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane?
The IUPAC name of [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane (CID 10325838) is [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane?
The canonical SMILES for [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C)O3)[C@H]2C(O[Si](C)(C)C)=C1.
What is the InChIKey of [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane?
The InChIKey is AAJFIYZWEGGNHP-KGIIIDFZSA-N. The full InChI is InChI=1S/C31H56O4Si3/c1-22-18-24-15-14-23(2)27(30(24)28(19-22)34-36(6,7)8)17-16-25-20-26(33-38(12,13)31(3,4)5)21-29(32-25)35-37(9,10)11/h14-15,18-19,21-23,25-27,30H,16-17,20H2,1-13H3/t22-,23-,25+,26+,27-,30-/m0/s1.
What are the key properties of [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane?
[(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane has a molecular weight of 577.04 g/mol, XLogP of 9.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-3,4-dihydro-2H-pyran-2-yl]ethyl]-3,7-dimethyl-3,7,8,8a-tetrahydronaphthalen-1-yl]oxy-trimethylsilane is sourced from PubChem (CID 10325838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).