(4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one

C20H38O6Si — CID 10549126

IUPAC(4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H]([C@H](CCCC)OCOC)[C@H]1[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O6Si/c1-9-10-11-16(24-13-23-6)18-17(14(2)19(22)26-18)15(21)12-25-27(7,8)20(3,4)5/h15-18,21H,2,9-13H2,1,3-8H3/t15-,16-,17+,18+/m0/s1
InChIKeyOHQQOQIYWPLLOK-WNRNVDISSA-N
MW402.60 g/mol
LogP3.65
Rot. Bonds11

About (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one

(4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one (PubChem CID 10549126) has the molecular formula C20H38O6Si and a molecular weight of 402.60 g/mol. Its IUPAC name is (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one
PubChem CID10549126
Molecular FormulaC20H38O6Si
Molecular Weight402.60 g/mol
Exact Mass402.24
IUPAC Name(4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H]([C@H](CCCC)OCOC)[C@H]1[C@@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O6Si/c1-9-10-11-16(24-13-23-6)18-17(14(2)19(22)26-18)15(21)12-25-27(7,8)20(3,4)5/h15-18,21H,2,9-13H2,1,3-8H3/t15-,16-,17+,18+/m0/s1
InChIKeyOHQQOQIYWPLLOK-WNRNVDISSA-N
XLogP3.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3E,3aR,6S,7R,7aR)-3a-hydroxy-3-(2-hydroxyethylidene)-6-methyl-7-(2-trimethylsilylethoxymethoxy)-7,7a-dihydro-6H-1-benzofuran-4-carboxylate
CID 134930678
(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-3-methylideneoxolan-2-one
CID 162400114
methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methoxyoxolan-3-yl]acetate
CID 173992064
(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-pentyloxolan-2-one
CID 10521282
Methyl (5R)-5-O-[tert-butyl(dimethyl)silyl]-5-C-cyclohexyl-2,3-dideoxy-3-methyl-2-methylene-D-threo-pentonate
CID 10571228
ethyl (4R)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 11039683
(4S,5S)-4-[(1S)-1,2-dihydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one
CID 11131627
(4S,5S)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-methylidene-5-tridecyloxolan-2-one
CID 11730141
ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
CID 11966837
methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyl-4-hydroxy-3-methyl-2-methylidenepentanoate
CID 15316242
3-[(2R,3R,5R)-3-acetyloxy-3-methyl-5-[(3S)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-en-2-yl]oxolan-2-yl]propanoic acid
CID 101856969
ethyl (3S)-3-[(4S,5R)-5-[(E,2R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyloct-4-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate
CID 101902430

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one (CID 10549126) is (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one is C=C1C(=O)O[C@H]([C@H](CCCC)OCOC)[C@H]1[C@@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one?
The InChIKey is OHQQOQIYWPLLOK-WNRNVDISSA-N. The full InChI is InChI=1S/C20H38O6Si/c1-9-10-11-16(24-13-23-6)18-17(14(2)19(22)26-18)15(21)12-25-27(7,8)20(3,4)5/h15-18,21H,2,9-13H2,1,3-8H3/t15-,16-,17+,18+/m0/s1.
What are the key properties of (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one?
(4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one has a molecular weight of 402.60 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-5-[(1S)-1-(methoxymethoxy)pentyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 10549126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).