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

C17H28O3Si — CID 11197603

IUPAC(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC=CC[C@@H]1C2=C(CC[C@@H]2O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O
InChIInChI=1S/C17H28O3Si/c1-7-8-11-14-12(16(19)15(11)18)9-10-13(14)20-21(5,6)17(2,3)4/h7,11,13,15,18H,1,8-10H2,2-6H3/t11-,13+,15-/m1/s1
InChIKeyIEDGUTJLCBIJTN-OSAQELSMSA-N
MW308.49 g/mol
LogP3.60
Rot. Bonds4

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

(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 11197603) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID11197603
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC=CC[C@@H]1C2=C(CC[C@@H]2O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O
InChIInChI=1S/C17H28O3Si/c1-7-8-11-14-12(16(19)15(11)18)9-10-13(14)20-21(5,6)17(2,3)4/h7,11,13,15,18H,1,8-10H2,2-6H3/t11-,13+,15-/m1/s1
InChIKeyIEDGUTJLCBIJTN-OSAQELSMSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Xialenone A
CID 10679348
(4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 134865027
(4S,9R,10E,13S,14R,16S,17S)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-9,13,16-trimethyl-6-methylidene-9-triethylsilyloxyoctadeca-1,10-dien-8-one
CID 135018419
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 11254842
2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
CID 85230434

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (CID 11197603) is (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is C=CC[C@@H]1C2=C(CC[C@@H]2O[Si](C)(C)C(C)(C)C)C(=O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is IEDGUTJLCBIJTN-OSAQELSMSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-7-8-11-14-12(16(19)15(11)18)9-10-13(14)20-21(5,6)17(2,3)4/h7,11,13,15,18H,1,8-10H2,2-6H3/t11-,13+,15-/m1/s1.
What are the key properties of (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 308.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 11197603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).