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

C29H46O2Si2 — CID 101204674

IUPAC[(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC#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/C29H46O2Si2/c1-12-13-20-29-21-16-19-24(29)25(30-32(8,9)27(2,3)4)22-17-14-15-18-23(22)26(29)31-33(10,11)28(5,6)7/h12,14-15,17-18,24-26H,1,16,19,21H2,2-11H3/t24-,25-,26+,29-/m1/s1
InChIKeyMPBNCKIOPQXPJO-NANFOGFDSA-N
MW482.86 g/mol
LogP8.80
Rot. Bonds4

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

[(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101204674) has the molecular formula C29H46O2Si2 and a molecular weight of 482.86 g/mol. Its IUPAC name is [(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101204674
Molecular FormulaC29H46O2Si2
Molecular Weight482.86 g/mol
Exact Mass482.30
IUPAC Name[(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC#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/C29H46O2Si2/c1-12-13-20-29-21-16-19-24(29)25(30-32(8,9)27(2,3)4)22-17-14-15-18-23(22)26(29)31-33(10,11)28(5,6)7/h12,14-15,17-18,24-26H,1,16,19,21H2,2-11H3/t24-,25-,26+,29-/m1/s1
InChIKeyMPBNCKIOPQXPJO-NANFOGFDSA-N
XLogP8.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.86
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane (CID 101204674) is [(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-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)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane is C=CC#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)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MPBNCKIOPQXPJO-NANFOGFDSA-N. The full InChI is InChI=1S/C29H46O2Si2/c1-12-13-20-29-21-16-19-24(29)25(30-32(8,9)27(2,3)4)22-17-14-15-18-23(22)26(29)31-33(10,11)28(5,6)7/h12,14-15,17-18,24-26H,1,16,19,21H2,2-11H3/t24-,25-,26+,29-/m1/s1.
What are the key properties of [(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 482.86 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9S,9aS)-3a-but-3-en-1-ynyl-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-9-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101204674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).