(E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol

C30H56O3Si2 — CID 11103330

IUPAC(E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol
SMILESCC[C@H]1O[C@@H]([C@H](O)C/C=C/C#C[Si](C(C)C)(C(C)C)C(C)C)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O3Si2/c1-13-27-29(33-34(11,12)30(8,9)10)21-17-16-20-28(32-27)26(31)19-15-14-18-22-35(23(2)3,24(4)5)25(6)7/h14-17,23-29,31H,13,19-21H2,1-12H3/b15-14+,17-16-/t26-,27-,28-,29-/m1/s1
InChIKeyJQYSPUBTXAIIBD-SOFYIKCZSA-N
MW520.95 g/mol
LogP8.42
Rot. Bonds9

About (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol

(E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol (PubChem CID 11103330) has the molecular formula C30H56O3Si2 and a molecular weight of 520.95 g/mol. Its IUPAC name is (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol.

Molecular Properties

Compound Name(E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol
PubChem CID11103330
Molecular FormulaC30H56O3Si2
Molecular Weight520.95 g/mol
Exact Mass520.38
IUPAC Name(E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol
SMILESCC[C@H]1O[C@@H]([C@H](O)C/C=C/C#C[Si](C(C)C)(C(C)C)C(C)C)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O3Si2/c1-13-27-29(33-34(11,12)30(8,9)10)21-17-16-20-28(32-27)26(31)19-15-14-18-22-35(23(2)3,24(4)5)25(6)7/h14-17,23-29,31H,13,19-21H2,1-12H3/b15-14+,17-16-/t26-,27-,28-,29-/m1/s1
InChIKeyJQYSPUBTXAIIBD-SOFYIKCZSA-N
XLogP8.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.95
LogP ≤ 58.42
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol with MolForge

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Launch Full Analysis

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
(1S,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol
CID 138968873
(1R,3Z,6Z)-9-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,3R)-3-trimethylsilyloxiran-2-yl]nona-3,6-dien-1-ol
CID 138968875
(4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-trimethylsilyloct-7-en-1-yn-4-ol
CID 12019919
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
(E,4R,5S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]tridec-2-en-6-yn-5-ol
CID 10837454
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
(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-tri(propan-2-yl)silyloxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol
CID 10951885
(2S,3S,5Z,8S)-2-[(1R)-1-hydroxyprop-2-enyl]-8-[tri(propan-2-yl)silyloxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-ol
CID 10959629
[(E,1R)-1-[(2R,3R,5Z,8R)-2-ethyl-3-hydroxy-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-trimethylsilylhex-3-en-5-ynyl] acetate
CID 10970538

Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol?
The IUPAC name of (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol (CID 11103330) is (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol.
What is the SMILES notation for (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol?
The canonical SMILES for (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol is CC[C@H]1O[C@@H]([C@H](O)C/C=C/C#C[Si](C(C)C)(C(C)C)C(C)C)C/C=C\C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol?
The InChIKey is JQYSPUBTXAIIBD-SOFYIKCZSA-N. The full InChI is InChI=1S/C30H56O3Si2/c1-13-27-29(33-34(11,12)30(8,9)10)21-17-16-20-28(32-27)26(31)19-15-14-18-22-35(23(2)3,24(4)5)25(6)7/h14-17,23-29,31H,13,19-21H2,1-12H3/b15-14+,17-16-/t26-,27-,28-,29-/m1/s1.
What are the key properties of (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol?
(E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol has a molecular weight of 520.95 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-[(2R,3R,5Z,8R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]-6-tri(propan-2-yl)silylhex-3-en-5-yn-1-ol is sourced from PubChem (CID 11103330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).