propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate

C41H80O6Si3 — CID 11607382

IUPACpropan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate
SMILESCC[Si](CC)(CC)OC/C(C)=C/[C@H]1C/C(CO[Si](C(C)C)(C(C)C)C(C)C)=C\CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H](/C=C/C(=O)OC(C)C)O1
InChIInChI=1S/C41H80O6Si3/c1-17-48(18-2,19-3)43-30-36(15)28-38-29-37(31-44-50(33(9)10,34(11)12)35(13)14)24-23-27-41(16,47-49(20-4,21-5)22-6)39(46-38)25-26-40(42)45-32(7)8/h24-26,28,32-35,38-39H,17-23,27,29-31H2,1-16H3/b26-25+,36-28+,37-24+/t38-,39+,41+/m0/s1
InChIKeyHGYJGKUWOWFRDP-IIOYUARHSA-N
MW753.34 g/mol
LogP12.30
Rot. Bonds21

About propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate

propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate (PubChem CID 11607382) has the molecular formula C41H80O6Si3 and a molecular weight of 753.34 g/mol. Its IUPAC name is propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate
PubChem CID11607382
Molecular FormulaC41H80O6Si3
Molecular Weight753.34 g/mol
Exact Mass752.53
IUPAC Namepropan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate
SMILESCC[Si](CC)(CC)OC/C(C)=C/[C@H]1C/C(CO[Si](C(C)C)(C(C)C)C(C)C)=C\CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H](/C=C/C(=O)OC(C)C)O1
InChIInChI=1S/C41H80O6Si3/c1-17-48(18-2,19-3)43-30-36(15)28-38-29-37(31-44-50(33(9)10,34(11)12)35(13)14)24-23-27-41(16,47-49(20-4,21-5)22-6)39(46-38)25-26-40(42)45-32(7)8/h24-26,28,32-35,38-39H,17-23,27,29-31H2,1-16H3/b26-25+,36-28+,37-24+/t38-,39+,41+/m0/s1
InChIKeyHGYJGKUWOWFRDP-IIOYUARHSA-N
XLogP12.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.34
LogP ≤ 512.30
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,7-tris(triethylsilyloxy)hept-1-enyl]-2,3-dihydropyran-6-one
CID 49788386
ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate
CID 72701906
[(2R,3S)-3-methyloct-6-yn-2-yl] (E,4R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-triethylsilyloxydec-2-en-8-ynoate
CID 122375846
(3E,5R,8S,13S,14R)-8-[tert-butyl(dimethyl)silyl]oxy-5,13,14-trimethyl-5-triethylsilyloxy-1-oxacyclotetradec-3-en-9-yn-2-one
CID 122375848
methyl (E,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnon-2-enoate
CID 134866070
(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-18-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-9,13,15-trimethyl-12-triethylsilyloxy-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 138977538
[(2R)-pent-4-en-2-yl] (2E,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]nona-2,8-dienoate
CID 10917850
methyl (2Z,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 177448571
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] (2E)-hepta-2,6-dienoate
CID 11166128
(4S,5S,7S,E)-Ethyl 4,5,7-tris(tert-butyldimethylsilyloxy)-2-methyloct-2-enoate
CID 11353660

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate (CID 11607382) is propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate is CC[Si](CC)(CC)OC/C(C)=C/[C@H]1C/C(CO[Si](C(C)C)(C(C)C)C(C)C)=C\CC[C@@](C)(O[Si](CC)(CC)CC)[C@@H](/C=C/C(=O)OC(C)C)O1.
What is the InChIKey of propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate?
The InChIKey is HGYJGKUWOWFRDP-IIOYUARHSA-N. The full InChI is InChI=1S/C41H80O6Si3/c1-17-48(18-2,19-3)43-30-36(15)28-38-29-37(31-44-50(33(9)10,34(11)12)35(13)14)24-23-27-41(16,47-49(20-4,21-5)22-6)39(46-38)25-26-40(42)45-32(7)8/h24-26,28,32-35,38-39H,17-23,27,29-31H2,1-16H3/b26-25+,36-28+,37-24+/t38-,39+,41+/m0/s1.
What are the key properties of propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate?
propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate has a molecular weight of 753.34 g/mol, XLogP of 12.30, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[(2R,4E,8R,9R)-8-methyl-2-[(E)-2-methyl-3-triethylsilyloxyprop-1-enyl]-8-triethylsilyloxy-4-[tri(propan-2-yl)silyloxymethyl]-3,6,7,9-tetrahydro-2H-oxonin-9-yl]prop-2-enoate is sourced from PubChem (CID 11607382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).