(1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

C48H80O7Si2 — CID 90763738

IUPAC(1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
SMILESCC[C@H](O[Si](CC)(CC)C(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2C=C[C@@H]1C
InChIInChI=1S/C48H80O7Si2/c1-16-40(55-57(17-2,18-3)33(4)5)37(9)45-41(50-45)31-34(6)23-22-24-35(7)44-36(8)27-28-42-48(13,53-46(51-42)38-25-20-19-21-26-38)30-29-39(32-43(49)52-44)54-56(14,15)47(10,11)12/h19-28,33-34,36-37,39-42,44-46H,16-18,29-32H2,1-15H3/t34-,36+,37-,39-,40+,41-,42+,44-,45-,46+,48-/m1/s1
InChIKeyVZCSTDLRAQRFRY-DQASEVQQSA-N
MW825.33 g/mol
LogP12.66
Rot. Bonds16

About (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one

(1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (PubChem CID 90763738) has the molecular formula C48H80O7Si2 and a molecular weight of 825.33 g/mol. Its IUPAC name is (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.

Molecular Properties

Compound Name(1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
PubChem CID90763738
Molecular FormulaC48H80O7Si2
Molecular Weight825.33 g/mol
Exact Mass824.54
IUPAC Name(1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one
SMILESCC[C@H](O[Si](CC)(CC)C(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2C=C[C@@H]1C
InChIInChI=1S/C48H80O7Si2/c1-16-40(55-57(17-2,18-3)33(4)5)37(9)45-41(50-45)31-34(6)23-22-24-35(7)44-36(8)27-28-42-48(13,53-46(51-42)38-25-20-19-21-26-38)30-29-39(32-43(49)52-44)54-56(14,15)47(10,11)12/h19-28,33-34,36-37,39-42,44-46H,16-18,29-32H2,1-15H3/t34-,36+,37-,39-,40+,41-,42+,44-,45-,46+,48-/m1/s1
InChIKeyVZCSTDLRAQRFRY-DQASEVQQSA-N
XLogP12.66
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.33
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The IUPAC name of (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one (CID 90763738) is (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one.
What is the SMILES notation for (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The canonical SMILES for (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is CC[C@H](O[Si](CC)(CC)C(C)C)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2C=C[C@@H]1C.
What is the InChIKey of (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
The InChIKey is VZCSTDLRAQRFRY-DQASEVQQSA-N. The full InChI is InChI=1S/C48H80O7Si2/c1-16-40(55-57(17-2,18-3)33(4)5)37(9)45-41(50-45)31-34(6)23-22-24-35(7)44-36(8)27-28-42-48(13,53-46(51-42)38-25-20-19-21-26-38)30-29-39(32-43(49)52-44)54-56(14,15)47(10,11)12/h19-28,33-34,36-37,39-42,44-46H,16-18,29-32H2,1-15H3/t34-,36+,37-,39-,40+,41-,42+,44-,45-,46+,48-/m1/s1.
What are the key properties of (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one?
(1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one has a molecular weight of 825.33 g/mol, XLogP of 12.66, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9R,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(6S)-7-[(2R,3R)-3-[(2S,3S)-3-[diethyl(propan-2-yl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one is sourced from PubChem (CID 90763738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).