(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one

C21H38O5Si — CID 101383048

IUPAC(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one
SMILESCOCO[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H38O5Si/c1-16(2)27(17(3)4,18(5)6)25-14-21(7,24-15-23-8)13-12-19-10-9-11-20(22)26-19/h9,11-13,16-19H,10,14-15H2,1-8H3/b13-12+/t19-,21-/m1/s1
InChIKeyBBILLOFBIXZUBT-BMPCTQGYSA-N
MW398.62 g/mol
LogP4.99
Rot. Bonds11

About (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 101383048) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one
PubChem CID101383048
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one
SMILESCOCO[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H38O5Si/c1-16(2)27(17(3)4,18(5)6)25-14-21(7,24-15-23-8)13-12-19-10-9-11-20(22)26-19/h9,11-13,16-19H,10,14-15H2,1-8H3/b13-12+/t19-,21-/m1/s1
InChIKeyBBILLOFBIXZUBT-BMPCTQGYSA-N
XLogP4.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 10220446
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
[(2R,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] methyl carbonate
CID 11791894
ethyl (E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-enoate
CID 11825882
[(2R,3R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl] methyl carbonate
CID 12193236
tert-butyl (Z)-3-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]prop-2-enoate
CID 46193207
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one (CID 101383048) is (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one is COCO[C@](C)(/C=C/[C@H]1CC=CC(=O)O1)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is BBILLOFBIXZUBT-BMPCTQGYSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-16(2)27(17(3)4,18(5)6)25-14-21(7,24-15-23-8)13-12-19-10-9-11-20(22)26-19/h9,11-13,16-19H,10,14-15H2,1-8H3/b13-12+/t19-,21-/m1/s1.
What are the key properties of (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 398.62 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,3R)-3-(methoxymethoxy)-3-methyl-4-tri(propan-2-yl)silyloxybut-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 101383048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).