(2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one

C16H26O5Si — CID 11624020

IUPAC(2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1O
InChIInChI=1S/C16H26O5Si/c1-11(21-22(5,6)16(2,3)4)12(17)7-9-14-13(18)8-10-15(19)20-14/h7-11,13-14,18H,1-6H3/b9-7+/t11-,13-,14-/m0/s1
InChIKeyHEEBXFBUHDAUBW-GPXCDHPNSA-N
MW326.47 g/mol
LogP2.36
Rot. Bonds5

About (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one

(2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one (PubChem CID 11624020) has the molecular formula C16H26O5Si and a molecular weight of 326.47 g/mol. Its IUPAC name is (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one
PubChem CID11624020
Molecular FormulaC16H26O5Si
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1O
InChIInChI=1S/C16H26O5Si/c1-11(21-22(5,6)16(2,3)4)12(17)7-9-14-13(18)8-10-15(19)20-14/h7-11,13-14,18H,1-6H3/b9-7+/t11-,13-,14-/m0/s1
InChIKeyHEEBXFBUHDAUBW-GPXCDHPNSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Phomopsolide A
CID 6442340
CID 44559465
CID 44559465
[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 134158430
[(2S,3S)-2-[(Z,4S)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 162990697
6,7-(E)-Phomopsolide A
CID 10357086
Phomopsolide C
CID 11312425
(4S,8-diacetyloxy-2,6-octadiene
CID 5468986
Ethyl-(4S,6-octadienoate
CID 5468988
Ethyl (4R*,5R*)-(E)-4-hydroxy-5-(tert-butyldimethylsilyl)oxy-2-hexenoate
CID 11493008
[2-[(Z)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 11779202
[(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate
CID 11508665
methyl (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypent-2-enoate
CID 17756451

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one (CID 11624020) is (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one is C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1O.
What is the InChIKey of (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one?
The InChIKey is HEEBXFBUHDAUBW-GPXCDHPNSA-N. The full InChI is InChI=1S/C16H26O5Si/c1-11(21-22(5,6)16(2,3)4)12(17)7-9-14-13(18)8-10-15(19)20-14/h7-11,13-14,18H,1-6H3/b9-7+/t11-,13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one?
(2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one has a molecular weight of 326.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 11624020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).