[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate

C28H44O5Si — CID 122227997

IUPAC[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
SMILESC#CC[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)C(=O)CC(=O)O[C@H](C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H44O5Si/c1-13-15-24-27(32-24)25(33-34(11,12)28(8,9)10)16-19(5)21(7)22(29)17-26(30)31-23(14-2)20(6)18(3)4/h1,14,20-21,23-25,27H,2-3,5,15-17H2,4,6-12H3/t20-,21-,23+,24+,25+,27-/m0/s1
InChIKeyGONGBJXQFYJMFO-RTGXQPQESA-N
MW488.74 g/mol
LogP6.02
Rot. Bonds14

About [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate

[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate (PubChem CID 122227997) has the molecular formula C28H44O5Si and a molecular weight of 488.74 g/mol. Its IUPAC name is [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate.

Molecular Properties

Compound Name[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
PubChem CID122227997
Molecular FormulaC28H44O5Si
Molecular Weight488.74 g/mol
Exact Mass488.30
IUPAC Name[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
SMILESC#CC[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)C(=O)CC(=O)O[C@H](C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H44O5Si/c1-13-15-24-27(32-24)25(33-34(11,12)28(8,9)10)16-19(5)21(7)22(29)17-26(30)31-23(14-2)20(6)18(3)4/h1,14,20-21,23-25,27H,2-3,5,15-17H2,4,6-12H3/t20-,21-,23+,24+,25+,27-/m0/s1
InChIKeyGONGBJXQFYJMFO-RTGXQPQESA-N
XLogP6.02
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate with MolForge

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Related Compounds

(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 (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate
CID 134952854
[(4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-7-[(2S,3R)-3-(2-methylidenebut-3-enyl)oxiran-2-yl]-3-oxoheptanoate
CID 138977976
(1S,4E,6S,11R,14S,15R)-14-[tert-butyl(dimethyl)silyl]oxy-11-methyl-6-[(2R)-3-methylbut-3-en-2-yl]-3,12-dimethylidene-7,16-dioxabicyclo[13.1.0]hexadec-4-ene-8,10-dione
CID 11113710
(1R,7S,9E,11S,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 177555884

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate?
The IUPAC name of [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate (CID 122227997) is [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate.
What is the SMILES notation for [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate?
The canonical SMILES for [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate is C#CC[C@H]1O[C@@H]1[C@@H](CC(=C)[C@H](C)C(=O)CC(=O)O[C@H](C=C)[C@@H](C)C(=C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate?
The InChIKey is GONGBJXQFYJMFO-RTGXQPQESA-N. The full InChI is InChI=1S/C28H44O5Si/c1-13-15-24-27(32-24)25(33-34(11,12)28(8,9)10)16-19(5)21(7)22(29)17-26(30)31-23(14-2)20(6)18(3)4/h1,14,20-21,23-25,27H,2-3,5,15-17H2,4,6-12H3/t20-,21-,23+,24+,25+,27-/m0/s1.
What are the key properties of [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate?
[(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate has a molecular weight of 488.74 g/mol, XLogP of 6.02, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4,5-dimethylhexa-1,5-dien-3-yl] (4S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylidene-3-oxo-7-[(2S,3R)-3-prop-2-ynyloxiran-2-yl]heptanoate is sourced from PubChem (CID 122227997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).