(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one

C17H32O4Si — CID 156755172

IUPAC(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one
SMILESC=CCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-8-9-10-11-13(18)14-15(12(2)20-16(14)19)21-22(6,7)17(3,4)5/h8,12-15,18H,1,9-11H2,2-7H3/t12-,13?,14-,15+/m0/s1
InChIKeyLFGHJNOKTYTOPB-AVOUXACISA-N
MW328.53 g/mol
LogP3.66
Rot. Bonds7

About (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one

(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one (PubChem CID 156755172) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one
PubChem CID156755172
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one
SMILESC=CCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-8-9-10-11-13(18)14-15(12(2)20-16(14)19)21-22(6,7)17(3,4)5/h8,12-15,18H,1,9-11H2,2-7H3/t12-,13?,14-,15+/m0/s1
InChIKeyLFGHJNOKTYTOPB-AVOUXACISA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2s,3r,4r)-3-Hydroxy-4-methyl-2-(eicos-11'-yn-19'-enyl)butanolide
CID 6712596
(3S,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
CID 44404760
amphiasterin B1
CID 44418803
Megislactone
CID 11730500
amphiasterin B2
CID 44418801
4-Hydroxy-3-icos-11-enyl-5-methyloxolan-2-one
CID 162903303
(3S,4S,5S)-3-hexadec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162956646
4-Hydroxy-5-methyl-3-octadec-9-enyloxolan-2-one
CID 163008056
(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one
CID 163010343
2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-trimethylstannylbut-3-enyl]-3-methyloxolan-2-yl]acetic acid
CID 72374675
(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one
CID 102572140
(3S,4S,5R)-5-[(E)-henicos-17-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 162850861

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one (CID 156755172) is (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one is C=CCCCC(O)[C@@H]1C(=O)O[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one?
The InChIKey is LFGHJNOKTYTOPB-AVOUXACISA-N. The full InChI is InChI=1S/C17H32O4Si/c1-8-9-10-11-13(18)14-15(12(2)20-16(14)19)21-22(6,7)17(3,4)5/h8,12-15,18H,1,9-11H2,2-7H3/t12-,13?,14-,15+/m0/s1.
What are the key properties of (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one?
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one has a molecular weight of 328.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one is sourced from PubChem (CID 156755172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).