(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione

C41H72O8Si2 — CID 21023942

IUPAC(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC2(C)OC(=O)OC2/C=C/C1C
InChIInChI=1S/C41H72O8Si2/c1-17-32(49-51(15,16)40(9,10)11)30(5)37-33(44-37)25-27(2)19-18-20-28(3)36-29(4)21-22-34-41(12,47-38(43)45-34)24-23-31(26-35(42)46-36)48-50(13,14)39(6,7)8/h18-22,27,29-34,36-37H,17,23-26H2,1-16H3/b19-18+,22-21+,28-20+
InChIKeyOXHMQPZINLSWBO-BINXUUFGSA-N
MW749.19 g/mol
LogP10.69
Rot. Bonds12

About (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione

(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione (PubChem CID 21023942) has the molecular formula C41H72O8Si2 and a molecular weight of 749.19 g/mol. Its IUPAC name is (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione.

Molecular Properties

Compound Name(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
PubChem CID21023942
Molecular FormulaC41H72O8Si2
Molecular Weight749.19 g/mol
Exact Mass748.48
IUPAC Name(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC2(C)OC(=O)OC2/C=C/C1C
InChIInChI=1S/C41H72O8Si2/c1-17-32(49-51(15,16)40(9,10)11)30(5)37-33(44-37)25-27(2)19-18-20-28(3)36-29(4)21-22-34-41(12,47-38(43)45-34)24-23-31(26-35(42)46-36)48-50(13,14)39(6,7)8/h18-22,27,29-34,36-37H,17,23-26H2,1-16H3/b19-18+,22-21+,28-20+
InChIKeyOXHMQPZINLSWBO-BINXUUFGSA-N
XLogP10.69
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.19
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione?
The IUPAC name of (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione (CID 21023942) is (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione.
What is the SMILES notation for (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione?
The canonical SMILES for (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione is CCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC2(C)OC(=O)OC2/C=C/C1C.
What is the InChIKey of (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione?
The InChIKey is OXHMQPZINLSWBO-BINXUUFGSA-N. The full InChI is InChI=1S/C41H72O8Si2/c1-17-32(49-51(15,16)40(9,10)11)30(5)37-33(44-37)25-27(2)19-18-20-28(3)36-29(4)21-22-34-41(12,47-38(43)45-34)24-23-31(26-35(42)46-36)48-50(13,14)39(6,7)8/h18-22,27,29-34,36-37H,17,23-26H2,1-16H3/b19-18+,22-21+,28-20+.
What are the key properties of (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione?
(2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione has a molecular weight of 749.19 g/mol, XLogP of 10.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-ene-7,14-dione is sourced from PubChem (CID 21023942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).