prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

C38H70O6SSi2 — CID 22883784

IUPACprop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESC=CCOC(=O)CCCCCSC1=C(OC(=O)CCC)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/C38H70O6SSi2/c1-14-17-19-23-30(43-46(10,11)37(4,5)6)25-26-31-32(44-47(12,13)38(7,8)9)29-33(42-35(40)22-15-2)36(31)45-28-21-18-20-24-34(39)41-27-16-3/h16,25-26,30-32H,3,14-15,17-24,27-29H2,1-2,4-13H3/b26-25+/t30-,31-,32+/m0/s1
InChIKeyCWVITZZBMSUBBA-ZFVRTYBQSA-N
MW711.21 g/mol
LogP11.50
Rot. Bonds22

About prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 22883784) has the molecular formula C38H70O6SSi2 and a molecular weight of 711.21 g/mol. Its IUPAC name is prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
PubChem CID22883784
Molecular FormulaC38H70O6SSi2
Molecular Weight711.21 g/mol
Exact Mass710.44
IUPAC Nameprop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESC=CCOC(=O)CCCCCSC1=C(OC(=O)CCC)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/C38H70O6SSi2/c1-14-17-19-23-30(43-46(10,11)37(4,5)6)25-26-31-32(44-47(12,13)38(7,8)9)29-33(42-35(40)22-15-2)36(31)45-28-21-18-20-24-34(39)41-27-16-3/h16,25-26,30-32H,3,14-15,17-24,27-29H2,1-2,4-13H3/b26-25+/t30-,31-,32+/m0/s1
InChIKeyCWVITZZBMSUBBA-ZFVRTYBQSA-N
XLogP11.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.21
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (CID 22883784) is prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is C=CCOC(=O)CCCCCSC1=C(OC(=O)CCC)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 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is CWVITZZBMSUBBA-ZFVRTYBQSA-N. The full InChI is InChI=1S/C38H70O6SSi2/c1-14-17-19-23-30(43-46(10,11)37(4,5)6)25-26-31-32(44-47(12,13)38(7,8)9)29-33(42-35(40)22-15-2)36(31)45-28-21-18-20-24-34(39)41-27-16-3/h16,25-26,30-32H,3,14-15,17-24,27-29H2,1-2,4-13H3/b26-25+/t30-,31-,32+/m0/s1.
What are the key properties of prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 711.21 g/mol, XLogP of 11.50, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 22883784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).