(2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol

C32H56O3Si2 — CID 14578731

IUPAC(2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
SMILESCCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2C/C(=C/CO)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O3Si2/c1-13-14-15-16-24(2)29(34-36(9,10)31(3,4)5)18-17-27-28-22-25(19-20-33)21-26(28)23-30(27)35-37(11,12)32(6,7)8/h19,24,26-30,33H,13,16,20-23H2,1-12H3/b25-19+/t24-,26-,27+,28-,29+,30+/m0/s1
InChIKeyJUFPLPDNHQXFDG-RTHVTEDFSA-N
MW544.97 g/mol
LogP8.18
Rot. Bonds7

About (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol

(2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol (PubChem CID 14578731) has the molecular formula C32H56O3Si2 and a molecular weight of 544.97 g/mol. Its IUPAC name is (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol.

Molecular Properties

Compound Name(2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
PubChem CID14578731
Molecular FormulaC32H56O3Si2
Molecular Weight544.97 g/mol
Exact Mass544.38
IUPAC Name(2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol
SMILESCCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2C/C(=C/CO)C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H56O3Si2/c1-13-14-15-16-24(2)29(34-36(9,10)31(3,4)5)18-17-27-28-22-25(19-20-33)21-26(28)23-30(27)35-37(11,12)32(6,7)8/h19,24,26-30,33H,13,16,20-23H2,1-12H3/b25-19+/t24-,26-,27+,28-,29+,30+/m0/s1
InChIKeyJUFPLPDNHQXFDG-RTHVTEDFSA-N
XLogP8.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.97
LogP ≤ 58.18
H-Bond Donors ≤ 51
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'}

Analyze (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?
The IUPAC name of (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol (CID 14578731) is (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol.
What is the SMILES notation for (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?
The canonical SMILES for (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol is CCC#CC[C@H](C)[C@@H](C#C[C@@H]1[C@H]2C/C(=C/CO)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 (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?
The InChIKey is JUFPLPDNHQXFDG-RTHVTEDFSA-N. The full InChI is InChI=1S/C32H56O3Si2/c1-13-14-15-16-24(2)29(34-36(9,10)31(3,4)5)18-17-27-28-22-25(19-20-33)21-26(28)23-30(27)35-37(11,12)32(6,7)8/h19,24,26-30,33H,13,16,20-23H2,1-12H3/b25-19+/t24-,26-,27+,28-,29+,30+/m0/s1.
What are the key properties of (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol?
(2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol has a molecular weight of 544.97 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-1,6-diynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethanol is sourced from PubChem (CID 14578731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).