(3aS,4S,5R,6aR)-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-one

C30H52O3Si2 — CID 11260869

IUPAC(3aS,4S,5R,6aR)-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-one
SMILESCCC#CC[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/C30H52O3Si2/c1-13-14-15-16-22(2)27(32-34(9,10)29(3,4)5)18-17-25-26-21-24(31)19-23(26)20-28(25)33-35(11,12)30(6,7)8/h22-23,25-28H,13,16,19-21H2,1-12H3/t22-,23-,25+,26-,27+,28+/m0/s1
InChIKeyYPMKMTLGONRJFB-DNMRJFKRSA-N
MW516.92 g/mol
LogP7.83
Rot. Bonds6

About (3aS,4S,5R,6aR)-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-one

(3aS,4S,5R,6aR)-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-one (PubChem CID 11260869) has the molecular formula C30H52O3Si2 and a molecular weight of 516.92 g/mol. Its IUPAC name is (3aS,4S,5R,6aR)-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-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aR)-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-one
PubChem CID11260869
Molecular FormulaC30H52O3Si2
Molecular Weight516.92 g/mol
Exact Mass516.35
IUPAC Name(3aS,4S,5R,6aR)-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-one
SMILESCCC#CC[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/C30H52O3Si2/c1-13-14-15-16-22(2)27(32-34(9,10)29(3,4)5)18-17-25-26-21-24(31)19-23(26)20-28(25)33-35(11,12)30(6,7)8/h22-23,25-28H,13,16,19-21H2,1-12H3/t22-,23-,25+,26-,27+,28+/m0/s1
InChIKeyYPMKMTLGONRJFB-DNMRJFKRSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.92
LogP ≤ 57.83
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 (3aS,4S,5R,6aR)-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-one?
The IUPAC name of (3aS,4S,5R,6aR)-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-one (CID 11260869) is (3aS,4S,5R,6aR)-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-one.
What is the SMILES notation for (3aS,4S,5R,6aR)-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-one?
The canonical SMILES for (3aS,4S,5R,6aR)-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-one is CCC#CC[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,4S,5R,6aR)-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-one?
The InChIKey is YPMKMTLGONRJFB-DNMRJFKRSA-N. The full InChI is InChI=1S/C30H52O3Si2/c1-13-14-15-16-22(2)27(32-34(9,10)29(3,4)5)18-17-25-26-21-24(31)19-23(26)20-28(25)33-35(11,12)30(6,7)8/h22-23,25-28H,13,16,19-21H2,1-12H3/t22-,23-,25+,26-,27+,28+/m0/s1.
What are the key properties of (3aS,4S,5R,6aR)-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-one?
(3aS,4S,5R,6aR)-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-one has a molecular weight of 516.92 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aR)-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-one is sourced from PubChem (CID 11260869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).