(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C28H50O3Si2 — CID 134939202

IUPAC(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#C[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O3Si2/c1-13-14-20(2)25(30-32(9,10)27(3,4)5)16-15-23-24-19-22(29)17-21(24)18-26(23)31-33(11,12)28(6,7)8/h15-16,20-21,23-26H,17-19H2,1-12H3/b16-15+/t20-,21-,23+,24-,25+,26+/m0/s1
InChIKeyPFKIHEXQZRNZBS-OUKRDADZSA-N
MW490.88 g/mol
LogP7.60
Rot. Bonds7

About (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 134939202) has the molecular formula C28H50O3Si2 and a molecular weight of 490.88 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID134939202
Molecular FormulaC28H50O3Si2
Molecular Weight490.88 g/mol
Exact Mass490.33
IUPAC Name(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#C[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O3Si2/c1-13-14-20(2)25(30-32(9,10)27(3,4)5)16-15-23-24-19-22(29)17-21(24)18-26(23)31-33(11,12)28(6,7)8/h15-16,20-21,23-26H,17-19H2,1-12H3/b16-15+/t20-,21-,23+,24-,25+,26+/m0/s1
InChIKeyPFKIHEXQZRNZBS-OUKRDADZSA-N
XLogP7.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.88
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 134939202) is (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC#C[C@H](C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is PFKIHEXQZRNZBS-OUKRDADZSA-N. The full InChI is InChI=1S/C28H50O3Si2/c1-13-14-20(2)25(30-32(9,10)27(3,4)5)16-15-23-24-19-22(29)17-21(24)18-26(23)31-33(11,12)28(6,7)8/h15-16,20-21,23-26H,17-19H2,1-12H3/b16-15+/t20-,21-,23+,24-,25+,26+/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 490.88 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 134939202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).