(4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one

C49H96O6Si4 — CID 102497065

IUPAC(4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one
SMILESC=CC[C@@H](/C=C/C[C@@H](/C=C/C[C@@H](/C=C/C[C@@H](CCC[C@H]1C[C@H](C)CC(=O)O1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C49H96O6Si4/c1-15-32-44(52-56(16-2,17-3)18-4)33-28-34-45(53-57(19-5,20-6)21-7)35-29-36-46(54-58(22-8,23-9)24-10)37-30-38-47(55-59(25-11,26-12)27-13)39-31-40-48-41-43(14)42-49(50)51-48/h15,28-30,33,35,37,43-48H,1,16-27,31-32,34,36,38-42H2,2-14H3/b33-28+,35-29+,37-30+/t43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyQQXBKPSVYSDLKP-XRQIGBMWSA-N
MW893.64 g/mol
LogP15.48
Rot. Bonds35

About (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one

(4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one (PubChem CID 102497065) has the molecular formula C49H96O6Si4 and a molecular weight of 893.64 g/mol. Its IUPAC name is (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one.

Molecular Properties

Compound Name(4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one
PubChem CID102497065
Molecular FormulaC49H96O6Si4
Molecular Weight893.64 g/mol
Exact Mass892.63
IUPAC Name(4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one
SMILESC=CC[C@@H](/C=C/C[C@@H](/C=C/C[C@@H](/C=C/C[C@@H](CCC[C@H]1C[C@H](C)CC(=O)O1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C49H96O6Si4/c1-15-32-44(52-56(16-2,17-3)18-4)33-28-34-45(53-57(19-5,20-6)21-7)35-29-36-46(54-58(22-8,23-9)24-10)37-30-38-47(55-59(25-11,26-12)27-13)39-31-40-48-41-43(14)42-49(50)51-48/h15,28-30,33,35,37,43-48H,1,16-27,31-32,34,36,38-42H2,2-14H3/b33-28+,35-29+,37-30+/t43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyQQXBKPSVYSDLKP-XRQIGBMWSA-N
XLogP15.48
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.64
LogP ≤ 515.48
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one?
The IUPAC name of (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one (CID 102497065) is (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one.
What is the SMILES notation for (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one?
The canonical SMILES for (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one is C=CC[C@@H](/C=C/C[C@@H](/C=C/C[C@@H](/C=C/C[C@@H](CCC[C@H]1C[C@H](C)CC(=O)O1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC.
What is the InChIKey of (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one?
The InChIKey is QQXBKPSVYSDLKP-XRQIGBMWSA-N. The full InChI is InChI=1S/C49H96O6Si4/c1-15-32-44(52-56(16-2,17-3)18-4)33-28-34-45(53-57(19-5,20-6)21-7)35-29-36-46(54-58(22-8,23-9)24-10)37-30-38-47(55-59(25-11,26-12)27-13)39-31-40-48-41-43(14)42-49(50)51-48/h15,28-30,33,35,37,43-48H,1,16-27,31-32,34,36,38-42H2,2-14H3/b33-28+,35-29+,37-30+/t43-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one?
(4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one has a molecular weight of 893.64 g/mol, XLogP of 15.48, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-methyl-6-[(4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis(triethylsilyloxy)nonadeca-6,10,14,18-tetraenyl]oxan-2-one is sourced from PubChem (CID 102497065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).