(3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one

C18H30O2Si — CID 101212870

IUPAC(3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]23C=CC(=O)[C@H]2CC[C@@H]13
InChIInChI=1S/C18H30O2Si/c1-17(2,3)21(4,5)20-16-7-6-11-18-12-10-15(19)13(18)8-9-14(16)18/h10,12-14,16H,6-9,11H2,1-5H3/t13-,14+,16+,18+/m1/s1
InChIKeyVEWGDHLELMDVMV-OAOQPFQOSA-N
MW306.52 g/mol
LogP4.71
Rot. Bonds2

About (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one

(3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one (PubChem CID 101212870) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one.

Molecular Properties

Compound Name(3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one
PubChem CID101212870
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name(3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]23C=CC(=O)[C@H]2CC[C@@H]13
InChIInChI=1S/C18H30O2Si/c1-17(2,3)21(4,5)20-16-7-6-11-18-12-10-15(19)13(18)8-9-14(16)18/h10,12-14,16H,6-9,11H2,1-5H3/t13-,14+,16+,18+/m1/s1
InChIKeyVEWGDHLELMDVMV-OAOQPFQOSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one?
The IUPAC name of (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one (CID 101212870) is (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one.
What is the SMILES notation for (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one?
The canonical SMILES for (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]23C=CC(=O)[C@H]2CC[C@@H]13.
What is the InChIKey of (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one?
The InChIKey is VEWGDHLELMDVMV-OAOQPFQOSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-17(2,3)21(4,5)20-16-7-6-11-18-12-10-15(19)13(18)8-9-14(16)18/h10,12-14,16H,6-9,11H2,1-5H3/t13-,14+,16+,18+/m1/s1.
What are the key properties of (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one?
(3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one has a molecular weight of 306.52 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,6S,9aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,5a,6,7,8,9-octahydrocyclopenta[i]inden-3-one is sourced from PubChem (CID 101212870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).