(2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one

C22H38O6Si — CID 11166221

IUPAC(2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one
SMILESC=C[C@@H](OCOCCOC)[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O6Si/c1-9-19(26-17-25-16-15-24-6)22(5,28-29(7,8)21(2,3)4)14-13-18-11-10-12-20(23)27-18/h9-10,12-14,18-19H,1,11,15-17H2,2-8H3/b14-13+/t18-,19-,22+/m1/s1
InChIKeyDWHQOIIIXJLDGO-AKBFLFTMSA-N
MW426.63 g/mol
LogP4.39
Rot. Bonds12

About (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one (PubChem CID 11166221) has the molecular formula C22H38O6Si and a molecular weight of 426.63 g/mol. Its IUPAC name is (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one
PubChem CID11166221
Molecular FormulaC22H38O6Si
Molecular Weight426.63 g/mol
Exact Mass426.24
IUPAC Name(2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one
SMILESC=C[C@@H](OCOCCOC)[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O6Si/c1-9-19(26-17-25-16-15-24-6)22(5,28-29(7,8)21(2,3)4)14-13-18-11-10-12-20(23)27-18/h9-10,12-14,18-19H,1,11,15-17H2,2-8H3/b14-13+/t18-,19-,22+/m1/s1
InChIKeyDWHQOIIIXJLDGO-AKBFLFTMSA-N
XLogP4.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E,4S,5S,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]octa-2,6-dienedioate
CID 10838660
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2,3-dihydropyran-6-one
CID 10955748
(4R,5S,E)-5-((tert-Butyldimethylsilyl)oxy)-4-((2-methoxyethoxy)methoxy)hex-2-enoic acid
CID 11002564
(E,4R)-4-(methoxymethoxy)-4-methyl-5-tri(propan-2-yl)silyloxypent-2-enal
CID 11484331
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
(4R,5S,E)-4-((tert-Butyldimethylsilyl)oxy)-5-((2-methoxyethoxy)methoxy)hex-2-enoic acid
CID 54592110
(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one
CID 101383048
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)-5,6-dihydropyran-2-one
CID 101520627
(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)-3,4-dihydro-2H-oxepin-7-one
CID 101576211
ethyl (E,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)hept-2-enoate
CID 134842529

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one (CID 11166221) is (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one is C=C[C@@H](OCOCCOC)[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one?
The InChIKey is DWHQOIIIXJLDGO-AKBFLFTMSA-N. The full InChI is InChI=1S/C22H38O6Si/c1-9-19(26-17-25-16-15-24-6)22(5,28-29(7,8)21(2,3)4)14-13-18-11-10-12-20(23)27-18/h9-10,12-14,18-19H,1,11,15-17H2,2-8H3/b14-13+/t18-,19-,22+/m1/s1.
What are the key properties of (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one has a molecular weight of 426.63 g/mol, XLogP of 4.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-3-methylhexa-1,5-dienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11166221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).