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

C18H36O3Si2 — CID 134879499

IUPAC(3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1CO[Si](C)(C)C
InChIInChI=1S/C18H36O3Si2/c1-18(2,3)23(7,8)21-17-10-13-9-14(19)11-15(13)16(17)12-20-22(4,5)6/h13,15-17H,9-12H2,1-8H3/t13-,15-,16+,17+/m0/s1
InChIKeyHTVJLZDKRKRCHP-QMCVQRASSA-N
MW356.66 g/mol
LogP4.84
Rot. Bonds5

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

(3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 134879499) has the molecular formula C18H36O3Si2 and a molecular weight of 356.66 g/mol. Its IUPAC name is (3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-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-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID134879499
Molecular FormulaC18H36O3Si2
Molecular Weight356.66 g/mol
Exact Mass356.22
IUPAC Name(3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1CO[Si](C)(C)C
InChIInChI=1S/C18H36O3Si2/c1-18(2,3)23(7,8)21-17-10-13-9-14(19)11-15(13)16(17)12-20-22(4,5)6/h13,15-17H,9-12H2,1-8H3/t13-,15-,16+,17+/m0/s1
InChIKeyHTVJLZDKRKRCHP-QMCVQRASSA-N
XLogP4.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-(trimethylsilyloxymethyl)-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-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 134879499) is (3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-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-(trimethylsilyloxymethyl)-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-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2CC(=O)C[C@@H]2[C@H]1CO[Si](C)(C)C.
What is the InChIKey of (3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is HTVJLZDKRKRCHP-QMCVQRASSA-N. The full InChI is InChI=1S/C18H36O3Si2/c1-18(2,3)23(7,8)21-17-10-13-9-14(19)11-15(13)16(17)12-20-22(4,5)6/h13,15-17H,9-12H2,1-8H3/t13-,15-,16+,17+/m0/s1.
What are the key properties of (3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 356.66 g/mol, XLogP of 4.84, 5 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-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 134879499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).