prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

C35H66O5Si2 — CID 10985015

IUPACprop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESC=CCOC(=O)CCCCCC[C@@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O5Si2/c1-13-15-18-21-28(39-41(9,10)34(3,4)5)24-25-30-29(22-19-16-17-20-23-33(37)38-26-14-2)31(36)27-32(30)40-42(11,12)35(6,7)8/h14,24-25,28-30,32H,2,13,15-23,26-27H2,1,3-12H3/b25-24+/t28-,29-,30+,32+/m0/s1
InChIKeyGRDVVNCSJOOAPZ-VHXYRUGLSA-N
MW623.08 g/mol
LogP10.18
Rot. Bonds19

About prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate

prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 10985015) has the molecular formula C35H66O5Si2 and a molecular weight of 623.08 g/mol. Its IUPAC name is prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Nameprop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID10985015
Molecular FormulaC35H66O5Si2
Molecular Weight623.08 g/mol
Exact Mass622.44
IUPAC Nameprop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESC=CCOC(=O)CCCCCC[C@@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O5Si2/c1-13-15-18-21-28(39-41(9,10)34(3,4)5)24-25-30-29(22-19-16-17-20-23-33(37)38-26-14-2)31(36)27-32(30)40-42(11,12)35(6,7)8/h14,24-25,28-30,32H,2,13,15-23,26-27H2,1,3-12H3/b25-24+/t28-,29-,30+,32+/m0/s1
InChIKeyGRDVVNCSJOOAPZ-VHXYRUGLSA-N
XLogP10.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.08
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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
(2Z,4R,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-ene-6,14-dione
CID 44267985
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
(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
[(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-[(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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 10985015) is prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate is C=CCOC(=O)CCCCCC[C@@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is GRDVVNCSJOOAPZ-VHXYRUGLSA-N. The full InChI is InChI=1S/C35H66O5Si2/c1-13-15-18-21-28(39-41(9,10)34(3,4)5)24-25-30-29(22-19-16-17-20-23-33(37)38-26-14-2)31(36)27-32(30)40-42(11,12)35(6,7)8/h14,24-25,28-30,32H,2,13,15-23,26-27H2,1,3-12H3/b25-24+/t28-,29-,30+,32+/m0/s1.
What are the key properties of prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate?
prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 623.08 g/mol, XLogP of 10.18, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 10985015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).