(E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol

C18H34O3Si — CID 11034764

IUPAC(E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol
SMILESCC[C@H]1O[C@@H](/C=C/CO)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-7-16-17(21-22(5,6)18(2,3)4)13-9-8-11-15(20-16)12-10-14-19/h8-10,12,15-17,19H,7,11,13-14H2,1-6H3/b9-8-,12-10+/t15-,16-,17-/m1/s1
InChIKeyUMCDQJHNHJZCSI-OAJONOKGSA-N
MW326.55 g/mol
LogP4.44
Rot. Bonds5

About (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol

(E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol (PubChem CID 11034764) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol
PubChem CID11034764
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol
SMILESCC[C@H]1O[C@@H](/C=C/CO)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-7-16-17(21-22(5,6)18(2,3)4)13-9-8-11-15(20-16)12-10-14-19/h8-10,12,15-17,19H,7,11,13-14H2,1-6H3/b9-8-,12-10+/t15-,16-,17-/m1/s1
InChIKeyUMCDQJHNHJZCSI-OAJONOKGSA-N
XLogP4.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol with MolForge

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Related Compounds

(Z)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-en-1-ol
CID 44397489
(E)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-en-1-ol
CID 10967661
(Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-en-1-ol
CID 44420199
(2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)nona-2,8-dien-1-ol
CID 46197055
(2E,7Z)-8-[(2S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2H-furan-3-yl]octa-2,7-dien-1-ol
CID 53465582
[(1S,2R,5R)-2-but-3-enoxy-5-[tert-butyl(dimethyl)silyl]oxycyclopent-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 101193984
tert-butyl-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(6R)-3,6-dihydro-2H-pyran-6-yl]but-3-enoxy]-dimethylsilane
CID 101193985
(E,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-en-1-ol
CID 101778807
(E,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]hept-2-en-1-ol
CID 139249866
(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxypent-2-en-1-ol
CID 101349439
(2R,3S)-2-(((tert-Butyldimethylsilyl)oxy)methyl)-3,6-dihydro-2H-pyran-3-ol
CID 10490522
(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dien-1-ol
CID 11209244

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol (CID 11034764) is (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol is CC[C@H]1O[C@@H](/C=C/CO)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol?
The InChIKey is UMCDQJHNHJZCSI-OAJONOKGSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-7-16-17(21-22(5,6)18(2,3)4)13-9-8-11-15(20-16)12-10-14-19/h8-10,12,15-17,19H,7,11,13-14H2,1-6H3/b9-8-,12-10+/t15-,16-,17-/m1/s1.
What are the key properties of (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol?
(E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol has a molecular weight of 326.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]prop-2-en-1-ol is sourced from PubChem (CID 11034764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).