(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one

C18H28O2Si — CID 158918803

IUPAC(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CC2C=CC(=O)/C2=C/C1
InChIInChI=1S/C18H28O2Si/c1-18(2,3)21(4,5)20-15-9-7-6-8-14-10-13-17(19)16(14)12-11-15/h6-7,10,12-15H,8-9,11H2,1-5H3/b7-6-,16-12+/t14?,15-/m0/s1
InChIKeyKNMCROTWOXYXJY-MIELZZHUSA-N
MW304.51 g/mol
LogP4.80
Rot. Bonds2

About (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one

(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one (PubChem CID 158918803) has the molecular formula C18H28O2Si and a molecular weight of 304.51 g/mol. Its IUPAC name is (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one.

Molecular Properties

Compound Name(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one
PubChem CID158918803
Molecular FormulaC18H28O2Si
Molecular Weight304.51 g/mol
Exact Mass304.19
IUPAC Name(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CC2C=CC(=O)/C2=C/C1
InChIInChI=1S/C18H28O2Si/c1-18(2,3)21(4,5)20-15-9-7-6-8-14-10-13-17(19)16(14)12-11-15/h6-7,10,12-15H,8-9,11H2,1-5H3/b7-6-,16-12+/t14?,15-/m0/s1
InChIKeyKNMCROTWOXYXJY-MIELZZHUSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one?
The IUPAC name of (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one (CID 158918803) is (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one.
What is the SMILES notation for (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one?
The canonical SMILES for (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one is CC(C)(C)[Si](C)(C)O[C@H]1C/C=C\CC2C=CC(=O)/C2=C/C1.
What is the InChIKey of (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one?
The InChIKey is KNMCROTWOXYXJY-MIELZZHUSA-N. The full InChI is InChI=1S/C18H28O2Si/c1-18(2,3)21(4,5)20-15-9-7-6-8-14-10-13-17(19)16(14)12-11-15/h6-7,10,12-15H,8-9,11H2,1-5H3/b7-6-,16-12+/t14?,15-/m0/s1.
What are the key properties of (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one?
(3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one has a molecular weight of 304.51 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,6S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-6,7,10,10a-tetrahydro-5H-cyclopenta[9]annulen-3-one is sourced from PubChem (CID 158918803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).