[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate

C29H50O13Si — CID 90835087

IUPAC[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate
SMILESCCO[Si](CCCC(C)C=C(C)CO[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O)(OCC)OCC
InChIInChI=1S/C29H50O13Si/c1-10-36-43(37-11-2,38-12-3)15-13-14-19(4)16-20(5)17-35-29-28(41-24(9)33)27(40-23(8)32)26(39-22(7)31)25(42-29)18-34-21(6)30/h16,19,25-29H,10-15,17-18H2,1-9H3/t19?,25?,26-,27+,28?,29+/m1/s1
InChIKeyABEHNVVGYSXSCY-ACVBWJJXSA-N
MW634.79 g/mol
LogP3.50
Rot. Bonds19

About [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate

[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate (PubChem CID 90835087) has the molecular formula C29H50O13Si and a molecular weight of 634.79 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate
PubChem CID90835087
Molecular FormulaC29H50O13Si
Molecular Weight634.79 g/mol
Exact Mass634.30
IUPAC Name[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate
SMILESCCO[Si](CCCC(C)C=C(C)CO[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O)(OCC)OCC
InChIInChI=1S/C29H50O13Si/c1-10-36-43(37-11-2,38-12-3)15-13-14-19(4)16-20(5)17-35-29-28(41-24(9)33)27(40-23(8)32)26(39-22(7)31)25(42-29)18-34-21(6)30/h16,19,25-29H,10-15,17-18H2,1-9H3/t19?,25?,26-,27+,28?,29+/m1/s1
InChIKeyABEHNVVGYSXSCY-ACVBWJJXSA-N
XLogP3.50
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6R)-4,5,6-triacetyloxy-2-(2-methylprop-1-enyl)oxan-3-yl] acetate
CID 154706919
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
CID 163188886
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
CID 638342
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
CID 11520764
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
CID 11636478
(2E)-6-Hydroxy-2,6-dimethyl-2,7-octadienyl 2,3,4,6-tetra-O-acetylhexopyranoside
CID 21721662
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
CID 21721663
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
CID 25068248
[(3S,4S,6R)-3,4,5-triacetyloxy-6-[(E)-2,4-dimethyl-7-triethoxysilylhept-2-enoxy]oxan-2-yl]methyl acetate
CID 57731092
[(3S,6R)-3,4-diacetyloxy-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
CID 66828706
1-O-(3,7,11,15-tetramethylhexadec-2-enyl)-D-glucopyranoside tetraacetate
CID 70872887
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(3,7,11-trimethyldodec-2-enoxy)oxan-2-yl]methyl acetate
CID 70872968

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate (CID 90835087) is [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate is CCO[Si](CCCC(C)C=C(C)CO[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O)(OCC)OCC.
What is the InChIKey of [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate?
The InChIKey is ABEHNVVGYSXSCY-ACVBWJJXSA-N. The full InChI is InChI=1S/C29H50O13Si/c1-10-36-43(37-11-2,38-12-3)15-13-14-19(4)16-20(5)17-35-29-28(41-24(9)33)27(40-23(8)32)26(39-22(7)31)25(42-29)18-34-21(6)30/h16,19,25-29H,10-15,17-18H2,1-9H3/t19?,25?,26-,27+,28?,29+/m1/s1.
What are the key properties of [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate?
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate has a molecular weight of 634.79 g/mol, XLogP of 3.50, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,4,5-triacetyloxy-6-(2,4-dimethyl-7-triethoxysilylhept-2-enoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 90835087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).