(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

C17H28O2Si — CID 11254842

IUPAC(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC=CC[C@H]1CC(=O)C2=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C17H28O2Si/c1-7-8-12-11-14(18)13-9-10-15(16(12)13)19-20(5,6)17(2,3)4/h7,12,15H,1,8-11H2,2-6H3/t12-,15-/m0/s1
InChIKeyWLUOJRDWOVWVNZ-WFASDCNBSA-N
MW292.50 g/mol
LogP4.63
Rot. Bonds4

About (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 11254842) has the molecular formula C17H28O2Si and a molecular weight of 292.50 g/mol. Its IUPAC name is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID11254842
Molecular FormulaC17H28O2Si
Molecular Weight292.50 g/mol
Exact Mass292.19
IUPAC Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC=CC[C@H]1CC(=O)C2=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C17H28O2Si/c1-7-8-12-11-14(18)13-9-10-15(16(12)13)19-20(5,6)17(2,3)4/h7,12,15H,1,8-11H2,2-6H3/t12-,15-/m0/s1
InChIKeyWLUOJRDWOVWVNZ-WFASDCNBSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 54.63
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 (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (CID 11254842) is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is C=CC[C@H]1CC(=O)C2=C1[C@@H](O[Si](C)(C)C(C)(C)C)CC2.
What is the InChIKey of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is WLUOJRDWOVWVNZ-WFASDCNBSA-N. The full InChI is InChI=1S/C17H28O2Si/c1-7-8-12-11-14(18)13-9-10-15(16(12)13)19-20(5,6)17(2,3)4/h7,12,15H,1,8-11H2,2-6H3/t12-,15-/m0/s1.
What are the key properties of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 292.50 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 11254842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).