(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione

C26H42O4Si — CID 11316797

IUPAC(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione
SMILESCCCCC[C@H]1/C=C/[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2CC#CCCCC(=O)O1
InChIInChI=1S/C26H42O4Si/c1-7-8-11-14-20-17-18-22-21(15-12-9-10-13-16-25(28)29-20)23(27)19-24(22)30-31(5,6)26(2,3)4/h17-18,20-22,24H,7-8,10-11,13-16,19H2,1-6H3/b18-17+/t20-,21+,22+,24+/m0/s1
InChIKeyQCUOIEWATNGXDS-WFUSTPCGSA-N
MW446.70 g/mol
LogP6.21
Rot. Bonds6

About (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione

(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione (PubChem CID 11316797) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione.

Molecular Properties

Compound Name(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione
PubChem CID11316797
Molecular FormulaC26H42O4Si
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Name(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione
SMILESCCCCC[C@H]1/C=C/[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2CC#CCCCC(=O)O1
InChIInChI=1S/C26H42O4Si/c1-7-8-11-14-20-17-18-22-21(15-12-9-10-13-16-25(28)29-20)23(27)19-24(22)30-31(5,6)26(2,3)4/h17-18,20-22,24H,7-8,10-11,13-16,19H2,1-6H3/b18-17+/t20-,21+,22+,24+/m0/s1
InChIKeyQCUOIEWATNGXDS-WFUSTPCGSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione with MolForge

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Related Compounds

[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
CID 15612701
methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 10940779
(Z)-7-[(1R,2R,3R)-3-[Tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 12017624
Prostaglandin E2, 3TMS
CID 5376478
Prostaglandin D(2), O,O'-bis(trimethylsilyl)-, trimethylsilyl ester
CID 91696406
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 10941082
[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate
CID 11375486
methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyhept-5-ynoate
CID 13590055
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate
CID 13590064
methyl 6-[[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]methyl]hept-6-enoate
CID 14078442
ethyl 2-[(1R,2S,5S)-2-[(Z,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
CID 14561345
ethyl 2-[(1R,2S,5S)-2-[(E,1S)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopentyl]acetate
CID 134872928

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione?
The IUPAC name of (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione (CID 11316797) is (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione.
What is the SMILES notation for (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione?
The canonical SMILES for (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione is CCCCC[C@H]1/C=C/[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2CC#CCCCC(=O)O1.
What is the InChIKey of (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione?
The InChIKey is QCUOIEWATNGXDS-WFUSTPCGSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-7-8-11-14-20-17-18-22-21(15-12-9-10-13-16-25(28)29-20)23(27)19-24(22)30-31(5,6)26(2,3)4/h17-18,20-22,24H,7-8,10-11,13-16,19H2,1-6H3/b18-17+/t20-,21+,22+,24+/m0/s1.
What are the key properties of (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione?
(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione has a molecular weight of 446.70 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione is sourced from PubChem (CID 11316797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).