(4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one

C45H74O5Si3 — CID 15605931

IUPAC(4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one
SMILESC/C=C(\O[Si](CC)(CC)CC)C(C)(C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C(\C)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C45H74O5Si3/c1-15-41(49-51(16-2,17-3)18-4)45(13,14)43(50-52(19-5,20-6)21-7)36(9)32-35(8)40-33-37(34-42(46)47-40)48-53(44(10,11)12,38-28-24-22-25-29-38)39-30-26-23-27-31-39/h15,22-32,36-37,40,43H,16-21,33-34H2,1-14H3/b35-32+,41-15-/t36-,37-,40-,43-/m0/s1
InChIKeyONGXESOZHTYSCU-QHYVXNLLSA-N
MW779.34 g/mol
LogP11.56
Rot. Bonds19

About (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one

(4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one (PubChem CID 15605931) has the molecular formula C45H74O5Si3 and a molecular weight of 779.34 g/mol. Its IUPAC name is (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one.

Molecular Properties

Compound Name(4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one
PubChem CID15605931
Molecular FormulaC45H74O5Si3
Molecular Weight779.34 g/mol
Exact Mass778.48
IUPAC Name(4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one
SMILESC/C=C(\O[Si](CC)(CC)CC)C(C)(C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C(\C)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C45H74O5Si3/c1-15-41(49-51(16-2,17-3)18-4)45(13,14)43(50-52(19-5,20-6)21-7)36(9)32-35(8)40-33-37(34-42(46)47-40)48-53(44(10,11)12,38-28-24-22-25-29-38)39-30-26-23-27-31-39/h15,22-32,36-37,40,43H,16-21,33-34H2,1-14H3/b35-32+,41-15-/t36-,37-,40-,43-/m0/s1
InChIKeyONGXESOZHTYSCU-QHYVXNLLSA-N
XLogP11.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.34
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one?
The IUPAC name of (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one (CID 15605931) is (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one.
What is the SMILES notation for (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one?
The canonical SMILES for (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one is C/C=C(\O[Si](CC)(CC)CC)C(C)(C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C(\C)[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one?
The InChIKey is ONGXESOZHTYSCU-QHYVXNLLSA-N. The full InChI is InChI=1S/C45H74O5Si3/c1-15-41(49-51(16-2,17-3)18-4)45(13,14)43(50-52(19-5,20-6)21-7)36(9)32-35(8)40-33-37(34-42(46)47-40)48-53(44(10,11)12,38-28-24-22-25-29-38)39-30-26-23-27-31-39/h15,22-32,36-37,40,43H,16-21,33-34H2,1-14H3/b35-32+,41-15-/t36-,37-,40-,43-/m0/s1.
What are the key properties of (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one?
(4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one has a molecular weight of 779.34 g/mol, XLogP of 11.56, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one is sourced from PubChem (CID 15605931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).