[(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane

C29H48O3Si2 — CID 101204670

IUPAC[(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCC#C[C@@]12CCC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O3Si2/c1-27(2,3)33(8,9)31-25-22-16-12-13-17-23(22)26(32-34(10,11)28(4,5)6)29(20-15-21-30-7)19-14-18-24(25)29/h12-13,16-17,24-26H,14,18-19,21H2,1-11H3/t24-,25-,26+,29+/m1/s1
InChIKeyMZFSODQVYOGLQU-JMDODURXSA-N
MW500.87 g/mol
LogP8.26
Rot. Bonds5

About [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101204670) has the molecular formula C29H48O3Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101204670
Molecular FormulaC29H48O3Si2
Molecular Weight500.87 g/mol
Exact Mass500.31
IUPAC Name[(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCC#C[C@@]12CCC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O3Si2/c1-27(2,3)33(8,9)31-25-22-16-12-13-17-23(22)26(32-34(10,11)28(4,5)6)29(20-15-21-30-7)19-14-18-24(25)29/h12-13,16-17,24-26H,14,18-19,21H2,1-11H3/t24-,25-,26+,29+/m1/s1
InChIKeyMZFSODQVYOGLQU-JMDODURXSA-N
XLogP8.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane (CID 101204670) is [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane is COCC#C[C@@]12CCC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MZFSODQVYOGLQU-JMDODURXSA-N. The full InChI is InChI=1S/C29H48O3Si2/c1-27(2,3)33(8,9)31-25-22-16-12-13-17-23(22)26(32-34(10,11)28(4,5)6)29(20-15-21-30-7)19-14-18-24(25)29/h12-13,16-17,24-26H,14,18-19,21H2,1-11H3/t24-,25-,26+,29+/m1/s1.
What are the key properties of [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 500.87 g/mol, XLogP of 8.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a-(3-methoxyprop-1-ynyl)-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101204670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).