tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate

C27H48O5Si — CID 11248641

IUPACtert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
SMILESC/C(=C\[C@H](C)CCCCC(=O)OC(C)(C)C)[C@@H]1O[C@@H](CC=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O5Si/c1-20(13-11-12-14-24(29)31-26(3,4)5)19-21(2)25-23(16-15-22(30-25)17-18-28)32-33(9,10)27(6,7)8/h15-16,18-20,22-23,25H,11-14,17H2,1-10H3/b21-19+/t20-,22-,23-,25+/m1/s1
InChIKeyDDNXLCLBZXZZHR-GMXYRYMTSA-N
MW480.76 g/mol
LogP6.77
Rot. Bonds11

About tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate

tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate (PubChem CID 11248641) has the molecular formula C27H48O5Si and a molecular weight of 480.76 g/mol. Its IUPAC name is tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate.

Molecular Properties

Compound Nametert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
PubChem CID11248641
Molecular FormulaC27H48O5Si
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Nametert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
SMILESC/C(=C\[C@H](C)CCCCC(=O)OC(C)(C)C)[C@@H]1O[C@@H](CC=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O5Si/c1-20(13-11-12-14-24(29)31-26(3,4)5)19-21(2)25-23(16-15-22(30-25)17-18-28)32-33(9,10)27(6,7)8/h15-16,18-20,22-23,25H,11-14,17H2,1-10H3/b21-19+/t20-,22-,23-,25+/m1/s1
InChIKeyDDNXLCLBZXZZHR-GMXYRYMTSA-N
XLogP6.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
CID 102146558
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
[(3R,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58488356
[(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58488364
(7E,9S,10S,11R,12Z)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-dien-2-one
CID 58811382
[(3S,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58811385
(7E,9S,10S,12Z)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-dien-2-one
CID 67991339
[(3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 87141526
[(2Z,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 88544732
[(4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 88544737
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 90689462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate?
The IUPAC name of tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate (CID 11248641) is tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate.
What is the SMILES notation for tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate?
The canonical SMILES for tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate is C/C(=C\[C@H](C)CCCCC(=O)OC(C)(C)C)[C@@H]1O[C@@H](CC=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate?
The InChIKey is DDNXLCLBZXZZHR-GMXYRYMTSA-N. The full InChI is InChI=1S/C27H48O5Si/c1-20(13-11-12-14-24(29)31-26(3,4)5)19-21(2)25-23(16-15-22(30-25)17-18-28)32-33(9,10)27(6,7)8/h15-16,18-20,22-23,25H,11-14,17H2,1-10H3/b21-19+/t20-,22-,23-,25+/m1/s1.
What are the key properties of tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate?
tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate has a molecular weight of 480.76 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate is sourced from PubChem (CID 11248641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).