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

C33H60O5Si — CID 56590591

IUPACethyl 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
SMILESCCOC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C33H60O5Si/c1-14-36-30(34)22-29-19-18-26(5)31(37-29)25(4)17-15-16-23(2)20-24(3)21-27(6)32(35-11)28(7)38-39(12,13)33(8,9)10/h15-17,21,23,26-29,31-32H,14,18-20,22H2,1-13H3/b16-15+,24-21+,25-17+/t23-,26+,27+,28-,29-,31-,32-/m1/s1
InChIKeyVLIPIWCABWZQBL-XKBXHOBQSA-N
MW564.92 g/mol
LogP8.66
Rot. Bonds14

About 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

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 (PubChem CID 56590591) has the molecular formula C33H60O5Si and a molecular weight of 564.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID56590591
Molecular FormulaC33H60O5Si
Molecular Weight564.92 g/mol
Exact Mass564.42
IUPAC Nameethyl 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
SMILESCCOC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C33H60O5Si/c1-14-36-30(34)22-29-19-18-26(5)31(37-29)25(4)17-15-16-23(2)20-24(3)21-27(6)32(35-11)28(7)38-39(12,13)33(8,9)10/h15-17,21,23,26-29,31-32H,14,18-20,22H2,1-13H3/b16-15+,24-21+,25-17+/t23-,26+,27+,28-,29-,31-,32-/m1/s1
InChIKeyVLIPIWCABWZQBL-XKBXHOBQSA-N
XLogP8.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.92
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(2S,4E,6S,7R)-2-[(2E,4E)-7-[(2R,3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-hydroxy-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 90666869
[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate
CID 56930163
(1S,3S,7S,8S,8aR)-3-{[tert-Butyl(dimethyl)silyl]oxy}-8-{2-[(2R,4R)-4-{[tert-butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
CID 15223763
(4R,6R)-4-methoxy-6-[(1R,2E,4E,6R,8E)-6-methoxy-3-methyl-9-trimethylsilyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]oxan-2-one
CID 24806291
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-hydroxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 25053798
(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one
CID 56930302
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
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
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
(1R,3S,5S,7R,9S,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-7-tri(propan-2-yl)silyloxy-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134918823
(1R,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yne-5,13-dione
CID 134918971
methyl (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate
CID 134935394

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 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?
The InChIKey is VLIPIWCABWZQBL-XKBXHOBQSA-N. The full InChI is InChI=1S/C33H60O5Si/c1-14-36-30(34)22-29-19-18-26(5)31(37-29)25(4)17-15-16-23(2)20-24(3)21-27(6)32(35-11)28(7)38-39(12,13)33(8,9)10/h15-17,21,23,26-29,31-32H,14,18-20,22H2,1-13H3/b16-15+,24-21+,25-17+/t23-,26+,27+,28-,29-,31-,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.92 g/mol, XLogP of 8.66, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56590591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).