(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol

C51H106O7Si4 — CID 134836551

IUPAC(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](OC1OC(CO[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C51H106O7Si4/c1-21-39(15)35-40(16)36-43(19)47(44(20)37-42(18)46(52)41(17)22-2)55-51-50(58-62(32-12,33-13)34-14)49(57-61(29-9,30-10)31-11)48(56-60(26-6,27-7)28-8)45(54-51)38-53-59(23-3,24-4)25-5/h22,37,39-41,43-52H,2,21,23-36,38H2,1,3-20H3/b42-37+/t39-,40-,41-,43-,44-,45?,46-,47+,48?,49?,50?,51?/m0/s1
InChIKeyUNFHCDQFZYKPTI-BLUVUIQFSA-N
MW943.75 g/mol
LogP15.15
Rot. Bonds34

About (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol

(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol (PubChem CID 134836551) has the molecular formula C51H106O7Si4 and a molecular weight of 943.75 g/mol. Its IUPAC name is (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
PubChem CID134836551
Molecular FormulaC51H106O7Si4
Molecular Weight943.75 g/mol
Exact Mass942.70
IUPAC Name(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol
SMILESC=C[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](OC1OC(CO[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C51H106O7Si4/c1-21-39(15)35-40(16)36-43(19)47(44(20)37-42(18)46(52)41(17)22-2)55-51-50(58-62(32-12,33-13)34-14)49(57-61(29-9,30-10)31-11)48(56-60(26-6,27-7)28-8)45(54-51)38-53-59(23-3,24-4)25-5/h22,37,39-41,43-52H,2,21,23-36,38H2,1,3-20H3/b42-37+/t39-,40-,41-,43-,44-,45?,46-,47+,48?,49?,50?,51?/m0/s1
InChIKeyUNFHCDQFZYKPTI-BLUVUIQFSA-N
XLogP15.15
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.75
LogP ≤ 515.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol?
The IUPAC name of (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol (CID 134836551) is (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol.
What is the SMILES notation for (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol?
The canonical SMILES for (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol is C=C[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](OC1OC(CO[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C(O[Si](CC)(CC)CC)C1O[Si](CC)(CC)CC)[C@@H](C)C[C@@H](C)C[C@@H](C)CC.
What is the InChIKey of (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol?
The InChIKey is UNFHCDQFZYKPTI-BLUVUIQFSA-N. The full InChI is InChI=1S/C51H106O7Si4/c1-21-39(15)35-40(16)36-43(19)47(44(20)37-42(18)46(52)41(17)22-2)55-51-50(58-62(32-12,33-13)34-14)49(57-61(29-9,30-10)31-11)48(56-60(26-6,27-7)28-8)45(54-51)38-53-59(23-3,24-4)25-5/h22,37,39-41,43-52H,2,21,23-36,38H2,1,3-20H3/b42-37+/t39-,40-,41-,43-,44-,45?,46-,47+,48?,49?,50?,51?/m0/s1.
What are the key properties of (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol?
(3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol has a molecular weight of 943.75 g/mol, XLogP of 15.15, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5E,7S,8R,9S,11S,13S)-3,5,7,9,11,13-hexamethyl-8-[3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxypentadeca-1,5-dien-4-ol is sourced from PubChem (CID 134836551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).