(4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C39H78O6Si3 — CID 58582980

IUPAC(4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C39H78O6Si3/c1-28-25-23-21-22-24-26-31(30(3)43-46(15,16)36(4,5)6)42-33(40)27-32(44-47(17,18)37(7,8)9)39(13,14)35(41)29(2)34(28)45-48(19,20)38(10,11)12/h22,24,28-32,34H,21,23,25-27H2,1-20H3/b24-22-/t28-,29-,30?,31+,32-,34-/m1/s1
InChIKeyBVXVPKDMYOWYEJ-BQFWPKKQSA-N
MW727.31 g/mol
LogP11.48
Rot. Bonds7

About (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 58582980) has the molecular formula C39H78O6Si3 and a molecular weight of 727.31 g/mol. Its IUPAC name is (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID58582980
Molecular FormulaC39H78O6Si3
Molecular Weight727.31 g/mol
Exact Mass726.51
IUPAC Name(4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C39H78O6Si3/c1-28-25-23-21-22-24-26-31(30(3)43-46(15,16)36(4,5)6)42-33(40)27-32(44-47(17,18)37(7,8)9)39(13,14)35(41)29(2)34(28)45-48(19,20)38(10,11)12/h22,24,28-32,34H,21,23,25-27H2,1-20H3/b24-22-/t28-,29-,30?,31+,32-,34-/m1/s1
InChIKeyBVXVPKDMYOWYEJ-BQFWPKKQSA-N
XLogP11.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.31
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4S,7R,8S,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 71216508
[(3S,5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 89380753
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 140471436
(4S,7R,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 140471444
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 140471513
(4S,8S,9S,10E,13E)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 140471517
(4S,7R,9S,10E,13E,16S)-8-[tert-butyl(dimethyl)silyl]oxy-16-[(1R)-1-hydroxyethyl]-5,5,7,9-tetramethyl-4-triethylsilyloxy-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 140537688
[(2R,3S,5E)-2-hydroxy-3-methyl-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 140537689
(4S,7R,9S,10E,13E,16S)-16-acetyl-8-[tert-butyl(dimethyl)silyl]oxy-13-fluoro-5,5,7,9-tetramethyl-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 140560526
[(3S,5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 140560528
[(5E)-3-methyl-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 145786052
[(1S)-2-methyl-5-(trifluoromethyl)cyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-3-triethylsilyloxydec-9-enoate
CID 145786053

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 58582980) is (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is CC(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is BVXVPKDMYOWYEJ-BQFWPKKQSA-N. The full InChI is InChI=1S/C39H78O6Si3/c1-28-25-23-21-22-24-26-31(30(3)43-46(15,16)36(4,5)6)42-33(40)27-32(44-47(17,18)37(7,8)9)39(13,14)35(41)29(2)34(28)45-48(19,20)38(10,11)12/h22,24,28-32,34H,21,23,25-27H2,1-20H3/b24-22-/t28-,29-,30?,31+,32-,34-/m1/s1.
What are the key properties of (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 727.31 g/mol, XLogP of 11.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8R,9R,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 58582980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).