(1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one

C27H50O5Si — CID 11846445

IUPAC(1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one
SMILESC[C@H]1CCCCCCCCCC[C@@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1
InChIInChI=1S/C27H50O5Si/c1-21-17-15-13-11-9-10-12-14-16-18-22-25(31-27(5,6)30-22)23(19-20-24(28)29-21)32-33(7,8)26(2,3)4/h19-23,25H,9-18H2,1-8H3/b20-19+/t21-,22-,23-,25+/m0/s1
InChIKeyXEPKESDJEALIRL-LKOUAHAASA-N
MW482.78 g/mol
LogP7.30
Rot. Bonds2

About (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one

(1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one (PubChem CID 11846445) has the molecular formula C27H50O5Si and a molecular weight of 482.78 g/mol. Its IUPAC name is (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one.

Molecular Properties

Compound Name(1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one
PubChem CID11846445
Molecular FormulaC27H50O5Si
Molecular Weight482.78 g/mol
Exact Mass482.34
IUPAC Name(1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one
SMILESC[C@H]1CCCCCCCCCC[C@@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1
InChIInChI=1S/C27H50O5Si/c1-21-17-15-13-11-9-10-12-14-16-18-22-25(31-27(5,6)30-22)23(19-20-24(28)29-21)32-33(7,8)26(2,3)4/h19-23,25H,9-18H2,1-8H3/b20-19+/t21-,22-,23-,25+/m0/s1
InChIKeyXEPKESDJEALIRL-LKOUAHAASA-N
XLogP7.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one 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
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one?
The IUPAC name of (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one (CID 11846445) is (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one.
What is the SMILES notation for (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one?
The canonical SMILES for (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one is C[C@H]1CCCCCCCCCC[C@@H]2OC(C)(C)O[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)/C=C/C(=O)O1.
What is the InChIKey of (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one?
The InChIKey is XEPKESDJEALIRL-LKOUAHAASA-N. The full InChI is InChI=1S/C27H50O5Si/c1-21-17-15-13-11-9-10-12-14-16-18-22-25(31-27(5,6)30-22)23(19-20-24(28)29-21)32-33(7,8)26(2,3)4/h19-23,25H,9-18H2,1-8H3/b20-19+/t21-,22-,23-,25+/m0/s1.
What are the key properties of (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one?
(1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one has a molecular weight of 482.78 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one is sourced from PubChem (CID 11846445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).