(3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one

C34H64O4Si2 — CID 70806005

IUPAC(3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2CCCC/C=C/C(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C34H64O4Si2/c1-12-13-18-26(2)23-27(25-34(6,7)39(8,9)36)21-22-29-28-19-16-14-15-17-20-32(35)37-30(28)24-31(29)38-40(10,11)33(3,4)5/h17,20-22,26-31,36H,12-16,18-19,23-25H2,1-11H3/b20-17+,22-21+/t26-,27+,28+,29+,30-,31+/m0/s1
InChIKeyYPJYDGUYLVZCQS-DIVYGMCESA-N
MW593.05 g/mol
LogP9.81
Rot. Bonds12

About (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one

(3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one (PubChem CID 70806005) has the molecular formula C34H64O4Si2 and a molecular weight of 593.05 g/mol. Its IUPAC name is (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one.

Molecular Properties

Compound Name(3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one
PubChem CID70806005
Molecular FormulaC34H64O4Si2
Molecular Weight593.05 g/mol
Exact Mass592.43
IUPAC Name(3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one
SMILESCCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2CCCC/C=C/C(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)CC(C)(C)[Si](C)(C)O
InChIInChI=1S/C34H64O4Si2/c1-12-13-18-26(2)23-27(25-34(6,7)39(8,9)36)21-22-29-28-19-16-14-15-17-20-32(35)37-30(28)24-31(29)38-40(10,11)33(3,4)5/h17,20-22,26-31,36H,12-16,18-19,23-25H2,1-11H3/b20-17+,22-21+/t26-,27+,28+,29+,30-,31+/m0/s1
InChIKeyYPJYDGUYLVZCQS-DIVYGMCESA-N
XLogP9.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one?
The IUPAC name of (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one (CID 70806005) is (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one.
What is the SMILES notation for (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one?
The canonical SMILES for (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one is CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2CCCC/C=C/C(=O)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)CC(C)(C)[Si](C)(C)O.
What is the InChIKey of (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one?
The InChIKey is YPJYDGUYLVZCQS-DIVYGMCESA-N. The full InChI is InChI=1S/C34H64O4Si2/c1-12-13-18-26(2)23-27(25-34(6,7)39(8,9)36)21-22-29-28-19-16-14-15-17-20-32(35)37-30(28)24-31(29)38-40(10,11)33(3,4)5/h17,20-22,26-31,36H,12-16,18-19,23-25H2,1-11H3/b20-17+,22-21+/t26-,27+,28+,29+,30-,31+/m0/s1.
What are the key properties of (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one?
(3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one has a molecular weight of 593.05 g/mol, XLogP of 9.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8aR,9R,10R,11aS)-10-[tert-butyl(dimethyl)silyl]oxy-9-[(E,3R,5S)-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-5-methylnon-1-enyl]-6,7,8,8a,9,10,11,11a-octahydro-5H-cyclopenta[b]oxecin-2-one is sourced from PubChem (CID 70806005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).