(1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

C29H44O5Si — CID 46855130

IUPAC(1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC=C1C[C@@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)C/C(C)=C/[C@H](C1)O2
InChIInChI=1S/C29H44O5Si/c1-21-11-9-14-28(31)34-27(20-32-35(7,8)29(4,5)6)19-23(3)18-26-17-22(2)16-25(33-26)13-10-12-24(30)15-21/h9-12,14,18,25-27H,2,13,15-17,19-20H2,1,3-8H3/b12-10+,14-9+,21-11-,23-18+/t25-,26-,27-/m0/s1
InChIKeyZFSOGHFXBIDTKC-YKPVMZTJSA-N
MW500.75 g/mol
LogP6.78
Rot. Bonds3

About (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

(1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (PubChem CID 46855130) has the molecular formula C29H44O5Si and a molecular weight of 500.75 g/mol. Its IUPAC name is (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.

Molecular Properties

Compound Name(1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
PubChem CID46855130
Molecular FormulaC29H44O5Si
Molecular Weight500.75 g/mol
Exact Mass500.30
IUPAC Name(1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC=C1C[C@@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)C/C(C)=C/[C@H](C1)O2
InChIInChI=1S/C29H44O5Si/c1-21-11-9-14-28(31)34-27(20-32-35(7,8)29(4,5)6)19-23(3)18-26-17-22(2)16-25(33-26)13-10-12-24(30)15-21/h9-12,14,18,25-27H,2,13,15-17,19-20H2,1,3-8H3/b12-10+,14-9+,21-11-,23-18+/t25-,26-,27-/m0/s1
InChIKeyZFSOGHFXBIDTKC-YKPVMZTJSA-N
XLogP6.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 56.78
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'}

Analyze (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione with MolForge

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Related Compounds

methyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]but-2-enoate
CID 44397378
octyl (E)-4-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylideneoxan-2-yl]-3-methylbut-2-enoate
CID 101185873
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
ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
CID 15934810
methyl (E)-3-[(6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohepten-1-yl]prop-2-enoate
CID 12162139
(9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one
CID 12162141
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-5-methyl-7-oxodeca-2,4,8-trienoate
CID 46855129
methyl (E)-5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]pent-2-enoate
CID 101383531
methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate
CID 102146553
methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 102146555
Methyl 13-oxo-9-trimethylsilyloxy-10-methoxy-11-octadecenoate
CID 129724923
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-en-2-yl] (2E,4Z,7S,8E)-10-[(2S,6S)-6-ethenyl-4-methylideneoxan-2-yl]-7-hydroxy-5-methyldeca-2,4,8-trienoate
CID 134943406

Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The IUPAC name of (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (CID 46855130) is (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.
What is the SMILES notation for (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The canonical SMILES for (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is C=C1C[C@@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)C/C(C)=C/[C@H](C1)O2.
What is the InChIKey of (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The InChIKey is ZFSOGHFXBIDTKC-YKPVMZTJSA-N. The full InChI is InChI=1S/C29H44O5Si/c1-21-11-9-14-28(31)34-27(20-32-35(7,8)29(4,5)6)19-23(3)18-26-17-22(2)16-25(33-26)13-10-12-24(30)15-21/h9-12,14,18,25-27H,2,13,15-17,19-20H2,1,3-8H3/b12-10+,14-9+,21-11-,23-18+/t25-,26-,27-/m0/s1.
What are the key properties of (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
(1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione has a molecular weight of 500.75 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,8E,10Z,14E,17S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is sourced from PubChem (CID 46855130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).