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

C18H36O3Si — CID 10947449

IUPAC3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol
SMILESCC[C@H]1O[C@@H](CCCO)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-7-16-17(21-22(5,6)18(2,3)4)13-9-8-11-15(20-16)12-10-14-19/h8-9,15-17,19H,7,10-14H2,1-6H3/b9-8-/t15-,16-,17-/m1/s1
InChIKeyXUEYSHHFVUARIY-APBGNUCKSA-N
MW328.57 g/mol
LogP4.66
Rot. Bonds6

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

3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol (PubChem CID 10947449) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol
PubChem CID10947449
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol
SMILESCC[C@H]1O[C@@H](CCCO)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-7-16-17(21-22(5,6)18(2,3)4)13-9-8-11-15(20-16)12-10-14-19/h8-9,15-17,19H,7,10-14H2,1-6H3/b9-8-/t15-,16-,17-/m1/s1
InChIKeyXUEYSHHFVUARIY-APBGNUCKSA-N
XLogP4.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.66
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'}

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Related Compounds

(Z,1R)-1-[(2R,3R,5Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
CID 54608568
(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
[(2R,3R,6Z,9R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-2,3,4,5,8,9-hexahydrooxonin-9-yl]methanol
CID 49844816
tert-butyl-[(2S,3R)-2-[(2E,5E,8E)-deca-2,5,8-trienyl]oxan-3-yl]oxy-dimethylsilane
CID 135077331
[(2R,3aS,5R,7Z,9aS)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]methanol
CID 138963584
(11Z,14Z)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]icosa-11,14-dien-2-ol
CID 140750200
1-[2-[Tert-butyl(dimethyl)silyl]oxyethoxy]icosa-11,14-dien-2-ol
CID 154344626
(Z)-1-[tert-butyl(dimethyl)silyl]octadec-9-ene-1,12-diol;ethoxyethane
CID 173887879
1-[3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
CID 5212813
(E)-1-[(5Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
CID 6303082
(1R)-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-yn-1-ol
CID 6712534
(Z,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyundec-5-ene-1,2-diol
CID 10805397

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol?
The IUPAC name of 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol (CID 10947449) is 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol.
What is the SMILES notation for 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol?
The canonical SMILES for 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol is CC[C@H]1O[C@@H](CCCO)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol?
The InChIKey is XUEYSHHFVUARIY-APBGNUCKSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-7-16-17(21-22(5,6)18(2,3)4)13-9-8-11-15(20-16)12-10-14-19/h8-9,15-17,19H,7,10-14H2,1-6H3/b9-8-/t15-,16-,17-/m1/s1.
What are the key properties of 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol?
3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol has a molecular weight of 328.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,5Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]propan-1-ol is sourced from PubChem (CID 10947449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).